N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C18H21N3O3 — CID 135616971

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1
InChIInChI=1S/C18H21N3O3/c1-12-8-10-21-14(11-12)20-17(23)15(18(21)24)16(22)19-9-7-13-5-3-2-4-6-13/h5,8,10-11,23H,2-4,6-7,9H2,1H3,(H,19,22)
InChIKeyFLZNHVJQJKKVFP-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.33
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 135616971) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID135616971
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1
InChIInChI=1S/C18H21N3O3/c1-12-8-10-21-14(11-12)20-17(23)15(18(21)24)16(22)19-9-7-13-5-3-2-4-6-13/h5,8,10-11,23H,2-4,6-7,9H2,1H3,(H,19,22)
InChIKeyFLZNHVJQJKKVFP-UHFFFAOYSA-N
XLogP2.33
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 135616971) is N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is FLZNHVJQJKKVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-8-10-21-14(11-12)20-17(23)15(18(21)24)16(22)19-9-7-13-5-3-2-4-6-13/h5,8,10-11,23H,2-4,6-7,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135616971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).