2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C19H13ClN4O2S — CID 2035307

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(SCc3ccccc3Cl)ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H13ClN4O2S/c20-15-9-5-4-6-12(15)11-27-18-21-10-14-16(22-18)23-19(26)24(17(14)25)13-7-2-1-3-8-13/h1-10H,11H2,(H,21,22,23,26)
InChIKeyZPYSLBABPFACHL-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.41
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 2035307) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID2035307
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(SCc3ccccc3Cl)ncc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H13ClN4O2S/c20-15-9-5-4-6-12(15)11-27-18-21-10-14-16(22-18)23-19(26)24(17(14)25)13-7-2-1-3-8-13/h1-10H,11H2,(H,21,22,23,26)
InChIKeyZPYSLBABPFACHL-UHFFFAOYSA-N
XLogP3.41
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 2035307) is 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(SCc3ccccc3Cl)ncc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is ZPYSLBABPFACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c20-15-9-5-4-6-12(15)11-27-18-21-10-14-16(22-18)23-19(26)24(17(14)25)13-7-2-1-3-8-13/h1-10H,11H2,(H,21,22,23,26).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 396.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 2035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).