N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C18H23N3O3S — CID 74238243

IUPACN-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1cnc2c(O)cccn2c1=O
InChIInChI=1S/C18H23N3O3S/c22-15-8-4-10-21-16(15)20-12-14(18(21)24)17(23)19-9-5-11-25-13-6-2-1-3-7-13/h4,8,10,12-13,22H,1-3,5-7,9,11H2,(H,19,23)
InChIKeyVKGPHUDNSNCQSO-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.59
Rot. Bonds6

About N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 74238243) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID74238243
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1cnc2c(O)cccn2c1=O
InChIInChI=1S/C18H23N3O3S/c22-15-8-4-10-21-16(15)20-12-14(18(21)24)17(23)19-9-5-11-25-13-6-2-1-3-7-13/h4,8,10,12-13,22H,1-3,5-7,9,11H2,(H,19,23)
InChIKeyVKGPHUDNSNCQSO-UHFFFAOYSA-N
XLogP2.59
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 74238243) is N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is O=C(NCCCSC1CCCCC1)c1cnc2c(O)cccn2c1=O.
What is the InChIKey of N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is VKGPHUDNSNCQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-15-8-4-10-21-16(15)20-12-14(18(21)24)17(23)19-9-5-11-25-13-6-2-1-3-7-13/h4,8,10,12-13,22H,1-3,5-7,9,11H2,(H,19,23).
What are the key properties of N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylsulfanylpropyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 74238243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).