5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C16H15ClN4O2S — CID 7110264

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H15ClN4O2S/c1-9-18-13-12(15(22)21(3)16(23)20(13)2)14(19-9)24-8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3
InChIKeyQGUDBZIFUGVETJ-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.28
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110264) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110264
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H15ClN4O2S/c1-9-18-13-12(15(22)21(3)16(23)20(13)2)14(19-9)24-8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3
InChIKeyQGUDBZIFUGVETJ-UHFFFAOYSA-N
XLogP2.28
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998251
1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 4111691
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864261
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 15996878
N-(2-fluorophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3367147
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998167
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561650
5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998191
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110264) is 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is QGUDBZIFUGVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-9-18-13-12(15(22)21(3)16(23)20(13)2)14(19-9)24-8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 362.84 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).