1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine

C79H89N21O6S — CID 162155502

IUPAC1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine
SMILESC#CC(=C)Cc1cccc(-c2cc(NC)nc(N)n2)c1.C=CC(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1C.C=CS(=O)(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.CNc1cc(-c2cccc(CC(=O)/C=C/CN(C)C)c2)nc(N)n1.CNc1cc(-c2cccc(CC(=O)C(C)=O)c2)nc(N)n1
InChIInChI=1S/C18H23N5O.C16H18N4O.C16H16N4.C15H16N4O2.C14H16N4O2S/c1-20-17-12-16(21-18(19)22-17)14-7-4-6-13(10-14)11-15(24)8-5-9-23(2)3;1-4-12(21)8-11-6-5-7-13(10(11)2)14-9-15(18-3)20-16(17)19-14;1-4-11(2)8-12-6-5-7-13(9-12)14-10-15(18-3)20-16(17)19-14;1-9(20)13(21)7-10-4-3-5-11(6-10)12-8-14(17-2)19-15(16)18-12;1-3-21(19,20)9-10-5-4-6-11(7-10)12-8-13(16-2)18-14(15)17-12/h4-8,10,12H,9,11H2,1-3H3,(H3,19,20,21,22);4-7,9H,1,8H2,2-3H3,(H3,17,18,19,20);1,5-7,9-10H,2,8H2,3H3,(H3,17,18,19,20);3-6,8H,7H2,1-2H3,(H3,16,17,18,19);3-8H,1,9H2,2H3,(H3,15,16,17,18)/b8-5+;;;;
InChIKeyZLTSRYFYSQHQCD-RKAMWMKASA-N
MW1460.79 g/mol
LogP10.16
Rot. Bonds26

About 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine

1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 162155502) has the molecular formula C79H89N21O6S and a molecular weight of 1460.79 g/mol. Its IUPAC name is 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine
PubChem CID162155502
Molecular FormulaC79H89N21O6S
Molecular Weight1460.79 g/mol
Exact Mass1459.70
IUPAC Name1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine
SMILESC#CC(=C)Cc1cccc(-c2cc(NC)nc(N)n2)c1.C=CC(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1C.C=CS(=O)(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.CNc1cc(-c2cccc(CC(=O)/C=C/CN(C)C)c2)nc(N)n1.CNc1cc(-c2cccc(CC(=O)C(C)=O)c2)nc(N)n1
InChIInChI=1S/C18H23N5O.C16H18N4O.C16H16N4.C15H16N4O2.C14H16N4O2S/c1-20-17-12-16(21-18(19)22-17)14-7-4-6-13(10-14)11-15(24)8-5-9-23(2)3;1-4-12(21)8-11-6-5-7-13(10(11)2)14-9-15(18-3)20-16(17)19-14;1-4-11(2)8-12-6-5-7-13(9-12)14-10-15(18-3)20-16(17)19-14;1-9(20)13(21)7-10-4-3-5-11(6-10)12-8-14(17-2)19-15(16)18-12;1-3-21(19,20)9-10-5-4-6-11(7-10)12-8-13(16-2)18-14(15)17-12/h4-8,10,12H,9,11H2,1-3H3,(H3,19,20,21,22);4-7,9H,1,8H2,2-3H3,(H3,17,18,19,20);1,5-7,9-10H,2,8H2,3H3,(H3,17,18,19,20);3-6,8H,7H2,1-2H3,(H3,16,17,18,19);3-8H,1,9H2,2H3,(H3,15,16,17,18)/b8-5+;;;;
InChIKeyZLTSRYFYSQHQCD-RKAMWMKASA-N
XLogP10.16
TPSA424.81 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.79
LogP ≤ 510.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 157643422
1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-methylphenyl]but-3-en-2-one;N-[[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]methyl]prop-2-enamide;N-[[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]methyl]prop-2-enamide;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 157654334
1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-4-phenylbut-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;methane
CID 157767186
1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 158829804
1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]but-3-yn-2-one;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;5-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]pent-1-en-3-one;3-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-1-phenylpropane-1,2-dione;N-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 159791118

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine (CID 162155502) is 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine is C#CC(=C)Cc1cccc(-c2cc(NC)nc(N)n2)c1.C=CC(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1C.C=CS(=O)(=O)Cc1cccc(-c2cc(NC)nc(N)n2)c1.CNc1cc(-c2cccc(CC(=O)/C=C/CN(C)C)c2)nc(N)n1.CNc1cc(-c2cccc(CC(=O)C(C)=O)c2)nc(N)n1.
What is the InChIKey of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZLTSRYFYSQHQCD-RKAMWMKASA-N. The full InChI is InChI=1S/C18H23N5O.C16H18N4O.C16H16N4.C15H16N4O2.C14H16N4O2S/c1-20-17-12-16(21-18(19)22-17)14-7-4-6-13(10-14)11-15(24)8-5-9-23(2)3;1-4-12(21)8-11-6-5-7-13(10(11)2)14-9-15(18-3)20-16(17)19-14;1-4-11(2)8-12-6-5-7-13(9-12)14-10-15(18-3)20-16(17)19-14;1-9(20)13(21)7-10-4-3-5-11(6-10)12-8-14(17-2)19-15(16)18-12;1-3-21(19,20)9-10-5-4-6-11(7-10)12-8-13(16-2)18-14(15)17-12/h4-8,10,12H,9,11H2,1-3H3,(H3,19,20,21,22);4-7,9H,1,8H2,2-3H3,(H3,17,18,19,20);1,5-7,9-10H,2,8H2,3H3,(H3,17,18,19,20);3-6,8H,7H2,1-2H3,(H3,16,17,18,19);3-8H,1,9H2,2H3,(H3,15,16,17,18)/b8-5+;;;;.
What are the key properties of 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine?
1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1460.79 g/mol, XLogP of 10.16, 26 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylphenyl]but-3-en-2-one;1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]butane-2,3-dione;(E)-1-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;6-[3-(ethenylsulfonylmethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine;4-N-methyl-6-[3-(2-methylidenebut-3-ynyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162155502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).