7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C18H20N4O2S — CID 7110308

IUPAC7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H20N4O2S/c1-5-13-19-15-14(17(23)22(4)18(24)21(15)3)16(20-13)25-10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyMUSZZSDLPRYVFR-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.19
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110308) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110308
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H20N4O2S/c1-5-13-19-15-14(17(23)22(4)18(24)21(15)3)16(20-13)25-10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3
InChIKeyMUSZZSDLPRYVFR-UHFFFAOYSA-N
XLogP2.19
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 4111691
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7110304
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 16814122
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 7110294
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310324
1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199538
5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110264
2-(1,3-dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094
2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
CID 7475859
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561650

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110308) is 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is CCc1nc(SCc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MUSZZSDLPRYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-5-13-19-15-14(17(23)22(4)18(24)21(15)3)16(20-13)25-10-12-9-7-6-8-11(12)2/h6-9H,5,10H2,1-4H3.
What are the key properties of 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 356.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).