1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H18N4O2S — CID 4111691

IUPAC1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2cccc3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H18N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11H2,1-3H3
InChIKeyFGWPRNXPYOGYAZ-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.78
Rot. Bonds3

About 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 4111691) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID4111691
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SCc2cccc3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H18N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11H2,1-3H3
InChIKeyFGWPRNXPYOGYAZ-UHFFFAOYSA-N
XLogP2.78
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1,3-Dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid
CID 7199570
N-(4-fluorobenzyl)-2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 4163484
N-benzyl-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4372899
5-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 5310261
5-[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310392
7-Cyclopropyl-1,3-dimethyl-5-phenacylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310511
2-((2-ethyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 7110301
1,3-Dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
5-Benzylsulfanyl-7-cyclopropyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110391
1,3-Dimethyl-7-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7162093
2-{[6,8-dimethyl-2-(2-methylphenyl)-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl]sulfanyl}-N-methyl-N-phenylacetamide
CID 16030694
N-phenethyl-2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 3522811

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 4111691) is 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SCc2cccc3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is FGWPRNXPYOGYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 378.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4111691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).