(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide

C18H19N3O2 — CID 136733997

IUPAC(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)n1
InChIInChI=1S/C18H19N3O2/c1-12-10-16(22)21-17(19-12)14-8-5-9-15(11-14)20-18(23)13-6-3-2-4-7-13/h2-3,5,8-11,13H,4,6-7H2,1H3,(H,20,23)(H,19,21,22)/t13-/m1/s1
InChIKeyYYGOCRXPNXFXDI-CYBMUJFWSA-N
MW309.37 g/mol
LogP3.04
Rot. Bonds3

About (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 136733997) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID136733997
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)n1
InChIInChI=1S/C18H19N3O2/c1-12-10-16(22)21-17(19-12)14-8-5-9-15(11-14)20-18(23)13-6-3-2-4-7-13/h2-3,5,8-11,13H,4,6-7H2,1H3,(H,20,23)(H,19,21,22)/t13-/m1/s1
InChIKeyYYGOCRXPNXFXDI-CYBMUJFWSA-N
XLogP3.04
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohexanecarboxamide
CID 136734003
2-hydroxy-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 136741983
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 131909357
(6S)-3-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 136833032
(1S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 9166489
cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 136887824
1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide
CID 136876982
(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136804360
4,5-dimethyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]thiophene-2-carboxamide
CID 136731179
2,6-dimethoxy-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzamide
CID 136773095
3-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 137028902
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide (CID 136733997) is (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide is Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)n1.
What is the InChIKey of (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is YYGOCRXPNXFXDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12-10-16(22)21-17(19-12)14-8-5-9-15(11-14)20-18(23)13-6-3-2-4-7-13/h2-3,5,8-11,13H,4,6-7H2,1H3,(H,20,23)(H,19,21,22)/t13-/m1/s1.
What are the key properties of (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 136733997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).