7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline

C79H77Cl6N17O14 — CID 158733019

IUPAC7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline
SMILESC=CC(=O)Nc1cccc(C)c1Cc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4N)nc3N(C)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4[N+](=O)[O-])nc3N(C)C2=O)c1Cl.Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C26H25Cl2N5O4.C23H21Cl2N5O5.C23H23Cl2N5O3.C7H8N2O2/c1-6-21(34)30-17-9-7-8-14(2)16(17)10-20-29-12-15-13-33(26(35)32(3)25(15)31-20)24-22(27)18(36-4)11-19(37-5)23(24)28;1-12-6-5-7-15(30(32)33)14(12)8-18-26-10-13-11-29(23(31)28(2)22(13)27-18)21-19(24)16(34-3)9-17(35-4)20(21)25;1-12-6-5-7-15(26)14(12)8-18-27-10-13-11-30(23(31)29(2)22(13)28-18)21-19(24)16(32-3)9-17(33-4)20(21)25;1-5-3-2-4-6(7(5)8)9(10)11/h6-9,11-12H,1,10,13H2,2-5H3,(H,30,34);5-7,9-10H,8,11H2,1-4H3;5-7,9-10H,8,11,26H2,1-4H3;2-4H,8H2,1H3
InChIKeyILIIKIFLJPWEGD-UHFFFAOYSA-N
MW1701.31 g/mol
LogP16.93
Rot. Bonds19

About 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline

7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline (PubChem CID 158733019) has the molecular formula C79H77Cl6N17O14 and a molecular weight of 1701.31 g/mol. Its IUPAC name is 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline.

Molecular Properties

Compound Name7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline
PubChem CID158733019
Molecular FormulaC79H77Cl6N17O14
Molecular Weight1701.31 g/mol
Exact Mass1697.40
IUPAC Name7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline
SMILESC=CC(=O)Nc1cccc(C)c1Cc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4N)nc3N(C)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4[N+](=O)[O-])nc3N(C)C2=O)c1Cl.Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C26H25Cl2N5O4.C23H21Cl2N5O5.C23H23Cl2N5O3.C7H8N2O2/c1-6-21(34)30-17-9-7-8-14(2)16(17)10-20-29-12-15-13-33(26(35)32(3)25(15)31-20)24-22(27)18(36-4)11-19(37-5)23(24)28;1-12-6-5-7-15(30(32)33)14(12)8-18-26-10-13-11-29(23(31)28(2)22(13)27-18)21-19(24)16(34-3)9-17(35-4)20(21)25;1-12-6-5-7-15(26)14(12)8-18-27-10-13-11-30(23(31)29(2)22(13)28-18)21-19(24)16(32-3)9-17(33-4)20(21)25;1-5-3-2-4-6(7(5)8)9(10)11/h6-9,11-12H,1,10,13H2,2-5H3,(H,30,34);5-7,9-10H,8,11H2,1-4H3;5-7,9-10H,8,11,26H2,1-4H3;2-4H,8H2,1H3
InChIKeyILIIKIFLJPWEGD-UHFFFAOYSA-N
XLogP16.93
TPSA370.79 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.31
LogP ≤ 516.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline with MolForge

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Related Compounds

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]prop-2-enamide
CID 90436839
N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579
N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
CID 157272979
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide
CID 149375146
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166655203
N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 166655191
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide
CID 123641637
N-[3-[[5-[(2,6-dichloro-3,5-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1-methylpyrazol-4-yl]prop-2-enamide
CID 160706218
N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 144709221

Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline?
The IUPAC name of 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline (CID 158733019) is 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline.
What is the SMILES notation for 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline?
The canonical SMILES for 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline is C=CC(=O)Nc1cccc(C)c1Cc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4N)nc3N(C)C2=O)c1Cl.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cc4c(C)cccc4[N+](=O)[O-])nc3N(C)C2=O)c1Cl.Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline?
The InChIKey is ILIIKIFLJPWEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4.C23H21Cl2N5O5.C23H23Cl2N5O3.C7H8N2O2/c1-6-21(34)30-17-9-7-8-14(2)16(17)10-20-29-12-15-13-33(26(35)32(3)25(15)31-20)24-22(27)18(36-4)11-19(37-5)23(24)28;1-12-6-5-7-15(30(32)33)14(12)8-18-26-10-13-11-29(23(31)28(2)22(13)27-18)21-19(24)16(34-3)9-17(35-4)20(21)25;1-12-6-5-7-15(26)14(12)8-18-27-10-13-11-30(23(31)29(2)22(13)28-18)21-19(24)16(32-3)9-17(33-4)20(21)25;1-5-3-2-4-6(7(5)8)9(10)11/h6-9,11-12H,1,10,13H2,2-5H3,(H,30,34);5-7,9-10H,8,11H2,1-4H3;5-7,9-10H,8,11,26H2,1-4H3;2-4H,8H2,1H3.
What are the key properties of 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline?
7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline has a molecular weight of 1701.31 g/mol, XLogP of 16.93, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-6-methylphenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-7-[(2-methyl-6-nitrophenyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]methyl]-3-methylphenyl]prop-2-enamide;2-methyl-6-nitroaniline is sourced from PubChem (CID 158733019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).