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

C20H18N4O2S2 — CID 7110476

IUPAC1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cccc(CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H18N4O2S2/c1-12-6-4-7-13(10-12)11-28-18-15-17(23(2)20(26)24(3)19(15)25)21-16(22-18)14-8-5-9-27-14/h4-10H,11H2,1-3H3
InChIKeyIMNWXKCPOXCRIX-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.36
Rot. Bonds4

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

1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7110476) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7110476
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1cccc(CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H18N4O2S2/c1-12-6-4-7-13(10-12)11-28-18-15-17(23(2)20(26)24(3)19(15)25)21-16(22-18)14-8-5-9-27-14/h4-10H,11H2,1-3H3
InChIKeyIMNWXKCPOXCRIX-UHFFFAOYSA-N
XLogP3.36
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7110476) is 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1cccc(CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IMNWXKCPOXCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12-6-4-7-13(10-12)11-28-18-15-17(23(2)20(26)24(3)19(15)25)21-16(22-18)14-8-5-9-27-14/h4-10H,11H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 410.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7110476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).