2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one

C17H17N3O3S — CID 66831362

IUPAC2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC(N)c1nc2ccccn2c(=O)c1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-11(18)16-15(12-7-3-4-8-13(12)24(2,22)23)17(21)20-10-6-5-9-14(20)19-16/h3-11H,18H2,1-2H3
InChIKeyTYAAYBIZBAXRLP-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.78
Rot. Bonds3

About 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one

2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 66831362) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID66831362
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC(N)c1nc2ccccn2c(=O)c1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-11(18)16-15(12-7-3-4-8-13(12)24(2,22)23)17(21)20-10-6-5-9-14(20)19-16/h3-11H,18H2,1-2H3
InChIKeyTYAAYBIZBAXRLP-UHFFFAOYSA-N
XLogP1.78
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one (CID 66831362) is 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one is CC(N)c1nc2ccccn2c(=O)c1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is TYAAYBIZBAXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11(18)16-15(12-7-3-4-8-13(12)24(2,22)23)17(21)20-10-6-5-9-14(20)19-16/h3-11H,18H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one?
2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).