2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C14H14N6OS — CID 16611538

IUPAC2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc(N)cc(N)n3)cc(=O)n2c1
InChIInChI=1S/C14H14N6OS/c1-8-2-3-12-17-9(4-13(21)20(12)6-8)7-22-14-18-10(15)5-11(16)19-14/h2-6H,7H2,1H3,(H4,15,16,18,19)
InChIKeyOGZOAOMTWWVTRE-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.25
Rot. Bonds3

About 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 16611538) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID16611538
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nc(N)cc(N)n3)cc(=O)n2c1
InChIInChI=1S/C14H14N6OS/c1-8-2-3-12-17-9(4-13(21)20(12)6-8)7-22-14-18-10(15)5-11(16)19-14/h2-6H,7H2,1H3,(H4,15,16,18,19)
InChIKeyOGZOAOMTWWVTRE-UHFFFAOYSA-N
XLogP1.25
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 16611538) is 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3nc(N)cc(N)n3)cc(=O)n2c1.
What is the InChIKey of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OGZOAOMTWWVTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-8-2-3-12-17-9(4-13(21)20(12)6-8)7-22-14-18-10(15)5-11(16)19-14/h2-6H,7H2,1H3,(H4,15,16,18,19).
What are the key properties of 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 314.37 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16611538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).