2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

C31H32Cl2N10O4S — CID 159901907

IUPAC2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2c(n1)NC(=O)N(c1ccccc1Cl)C2.NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C18H21ClN6O.C13H11ClN4O3S/c19-14-3-1-2-4-15(14)25-10-11-9-21-17(23-16(11)24-18(25)26)22-13-7-5-12(20)6-8-13;1-22(20,21)12-15-6-8-7-18(13(19)17-11(8)16-12)10-5-3-2-4-9(10)14/h1-4,9,12-13H,5-8,10,20H2,(H2,21,22,23,24,26);2-6H,7H2,1H3,(H,15,16,17,19)
InChIKeyNWBMOANGECHLSO-UHFFFAOYSA-N
MW711.64 g/mol
LogP5.45
Rot. Bonds5

About 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 159901907) has the molecular formula C31H32Cl2N10O4S and a molecular weight of 711.64 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID159901907
Molecular FormulaC31H32Cl2N10O4S
Molecular Weight711.64 g/mol
Exact Mass710.17
IUPAC Name2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ncc2c(n1)NC(=O)N(c1ccccc1Cl)C2.NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1
InChIInChI=1S/C18H21ClN6O.C13H11ClN4O3S/c19-14-3-1-2-4-15(14)25-10-11-9-21-17(23-16(11)24-18(25)26)22-13-7-5-12(20)6-8-13;1-22(20,21)12-15-6-8-7-18(13(19)17-11(8)16-12)10-5-3-2-4-9(10)14/h1-4,9,12-13H,5-8,10,20H2,(H2,21,22,23,24,26);2-6H,7H2,1H3,(H,15,16,17,19)
InChIKeyNWBMOANGECHLSO-UHFFFAOYSA-N
XLogP5.45
TPSA188.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.64
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(2-chlorophenyl)-2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]-7-oxo-5,8-dihydropyrimido[4,5-d]pyrimidine
CID 23381143
6-(2-chlorophenyl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 18425394
[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide
CID 142058577
CID 69363059
CID 69363059
6-(2-chlorophenyl)-2-[[1-(hydroxymethyl)cyclohexyl]amino]-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 18425419
1-benzyl-3-(2-chlorophenyl)-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18425449
7-benzylsulfonyl-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162132047
3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 160555110
2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
CID 23381132
N-[5-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-4-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 154686997
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
CID 137351890
N-[4-[2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethyl]phenyl]-2-chlorobenzenesulfonamide
CID 147997776

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 159901907) is 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2c(n1)NC(=O)N(c1ccccc1Cl)C2.NC1CCC(Nc2ncc3c(n2)NC(=O)N(c2ccccc2Cl)C3)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is NWBMOANGECHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O.C13H11ClN4O3S/c19-14-3-1-2-4-15(14)25-10-11-9-21-17(23-16(11)24-18(25)26)22-13-7-5-12(20)6-8-13;1-22(20,21)12-15-6-8-7-18(13(19)17-11(8)16-12)10-5-3-2-4-9(10)14/h1-4,9,12-13H,5-8,10,20H2,(H2,21,22,23,24,26);2-6H,7H2,1H3,(H,15,16,17,19).
What are the key properties of 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one?
2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 711.64 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]-6-(2-chlorophenyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one;6-(2-chlorophenyl)-2-methylsulfonyl-5,8-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 159901907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).