2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C16H15N3OS — CID 43298988

IUPAC2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(N)cc3)cc(=O)n2c1
InChIInChI=1S/C16H15N3OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10,17H2,1H3
InChIKeyIAXBGUOBMRIBAQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.88
Rot. Bonds3

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

2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 43298988) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID43298988
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3ccc(N)cc3)cc(=O)n2c1
InChIInChI=1S/C16H15N3OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10,17H2,1H3
InChIKeyIAXBGUOBMRIBAQ-UHFFFAOYSA-N
XLogP2.88
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16611538
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7681388
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77059912
2-(2-aminoethylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43249315
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
7-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7556695
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]benzoic acid
CID 42917021
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
7-methyl-2-[(2-methylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 7133950
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55354994
2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8004916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 43298988) is 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3ccc(N)cc3)cc(=O)n2c1.
What is the InChIKey of 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IAXBGUOBMRIBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-2-7-15-18-13(8-16(20)19(15)9-11)10-21-14-5-3-12(17)4-6-14/h2-9H,10,17H2,1H3.
What are the key properties of 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43298988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).