2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C13H16ClN3OS — CID 66226296

IUPAC2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCC(CN)CSCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C13H16ClN3OS/c1-9(5-15)7-19-8-11-4-13(18)17-6-10(14)2-3-12(17)16-11/h2-4,6,9H,5,7-8,15H2,1H3
InChIKeyXVVUFCRSLHOIED-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.18
Rot. Bonds5

About 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 66226296) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID66226296
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESCC(CN)CSCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C13H16ClN3OS/c1-9(5-15)7-19-8-11-4-13(18)17-6-10(14)2-3-12(17)16-11/h2-4,6,9H,5,7-8,15H2,1H3
InChIKeyXVVUFCRSLHOIED-UHFFFAOYSA-N
XLogP2.18
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 66226296) is 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is CC(CN)CSCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XVVUFCRSLHOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-9(5-15)7-19-8-11-4-13(18)17-6-10(14)2-3-12(17)16-11/h2-4,6,9H,5,7-8,15H2,1H3.
What are the key properties of 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 297.81 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66226296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).