N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C19H22ClN3O3S — CID 171473477

IUPACN-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C19H22ClN3O3S/c1-19(2,3)27-12-8-6-7-11(15(12)20)21-16(24)14-17(25)22-13-9-4-5-10-23(13)18(14)26/h6-8,25H,4-5,9-10H2,1-3H3,(H,21,24)
InChIKeySKPLKAJSJGGRTF-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.08
Rot. Bonds3

About N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 171473477) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID171473477
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C19H22ClN3O3S/c1-19(2,3)27-12-8-6-7-11(15(12)20)21-16(24)14-17(25)22-13-9-4-5-10-23(13)18(14)26/h6-8,25H,4-5,9-10H2,1-3H3,(H,21,24)
InChIKeySKPLKAJSJGGRTF-UHFFFAOYSA-N
XLogP4.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 171473477) is N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is CC(C)(C)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is SKPLKAJSJGGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-19(2,3)27-12-8-6-7-11(15(12)20)21-16(24)14-17(25)22-13-9-4-5-10-23(13)18(14)26/h6-8,25H,4-5,9-10H2,1-3H3,(H,21,24).
What are the key properties of N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 407.92 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171473477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).