N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C21H21N3O2S — CID 60553080

IUPACN-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)Nc3ccccc3SC3CCCC3)cnc2c1
InChIInChI=1S/C21H21N3O2S/c1-14-10-11-24-19(12-14)22-13-16(21(24)26)20(25)23-17-8-4-5-9-18(17)27-15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7H2,1H3,(H,23,25)
InChIKeyOYVNYNGYMQAGHK-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds4

About N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 60553080) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID60553080
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)Nc3ccccc3SC3CCCC3)cnc2c1
InChIInChI=1S/C21H21N3O2S/c1-14-10-11-24-19(12-14)22-13-16(21(24)26)20(25)23-17-8-4-5-9-18(17)27-15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7H2,1H3,(H,23,25)
InChIKeyOYVNYNGYMQAGHK-UHFFFAOYSA-N
XLogP4.29
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 60553080) is N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Cc1ccn2c(=O)c(C(=O)Nc3ccccc3SC3CCCC3)cnc2c1.
What is the InChIKey of N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is OYVNYNGYMQAGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-10-11-24-19(12-14)22-13-16(21(24)26)20(25)23-17-8-4-5-9-18(17)27-15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7H2,1H3,(H,23,25).
What are the key properties of N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylsulfanylphenyl)-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 60553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).