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

C19H16N4O2S — CID 53116518

IUPAC1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3cnc(-c4cccs4)nc3n(C)c2=O)cc1
InChIInChI=1S/C19H16N4O2S/c1-12-5-7-13(8-6-12)11-23-18(24)14-10-20-16(15-4-3-9-26-15)21-17(14)22(2)19(23)25/h3-10H,11H2,1-2H3
InChIKeySGLDSFPDEBHUGM-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.58
Rot. Bonds3

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

1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116518) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116518
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3cnc(-c4cccs4)nc3n(C)c2=O)cc1
InChIInChI=1S/C19H16N4O2S/c1-12-5-7-13(8-6-12)11-23-18(24)14-10-20-16(15-4-3-9-26-15)21-17(14)22(2)19(23)25/h3-10H,11H2,1-2H3
InChIKeySGLDSFPDEBHUGM-UHFFFAOYSA-N
XLogP2.58
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116518) is 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(Cn2c(=O)c3cnc(-c4cccs4)nc3n(C)c2=O)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SGLDSFPDEBHUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-5-7-13(8-6-12)11-23-18(24)14-10-20-16(15-4-3-9-26-15)21-17(14)22(2)19(23)25/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 364.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).