1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C21H26N4O4S — CID 117065749

IUPAC1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(C)c(N2Cc3cnc(S(C)=O)nc3N(C3CCCC3)C2=O)c1
InChIInChI=1S/C21H26N4O4S/c1-13-17(9-16(28-2)10-18(13)29-3)24-12-14-11-22-20(30(4)27)23-19(14)25(21(24)26)15-7-5-6-8-15/h9-11,15H,5-8,12H2,1-4H3
InChIKeyGGPBJBAHBCHJBP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.43
Rot. Bonds5

About 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 117065749) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID117065749
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(C)c(N2Cc3cnc(S(C)=O)nc3N(C3CCCC3)C2=O)c1
InChIInChI=1S/C21H26N4O4S/c1-13-17(9-16(28-2)10-18(13)29-3)24-12-14-11-22-20(30(4)27)23-19(14)25(21(24)26)15-7-5-6-8-15/h9-11,15H,5-8,12H2,1-4H3
InChIKeyGGPBJBAHBCHJBP-UHFFFAOYSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-aminocyclohexyl)amino]-1-cyclopentyl-3-(2-fluoro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444853
4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 18445160
7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11283519
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
CID 157258031
N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide
CID 129167662
1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444934
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444942
1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 148591422
13-cyclopentyl-11-(2,6-difluoro-3,5-dimethoxyphenyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 129193168
1-cyclopentyl-3-(2,6-difluoro-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444935
8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11483180

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 117065749) is 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(C)c(N2Cc3cnc(S(C)=O)nc3N(C3CCCC3)C2=O)c1.
What is the InChIKey of 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is GGPBJBAHBCHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-13-17(9-16(28-2)10-18(13)29-3)24-12-14-11-22-20(30(4)27)23-19(14)25(21(24)26)15-7-5-6-8-15/h9-11,15H,5-8,12H2,1-4H3.
What are the key properties of 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 430.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3,5-dimethoxy-2-methylphenyl)-7-methylsulfinyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 117065749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).