4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide

C25H28N4O3 — CID 136676381

IUPAC4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@H](Cc2cc(=O)[nH]c(-c3cccnc3)n2)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3/c1-32-21-11-9-18(10-12-21)25(31)28-22(17-6-3-2-4-7-17)14-20-15-23(30)29-24(27-20)19-8-5-13-26-16-19/h2-8,13,15-16,18,21-22H,9-12,14H2,1H3,(H,28,31)(H,27,29,30)/t18?,21?,22-/m1/s1
InChIKeyWSGVWDDSZXACBF-FQUBMZHMSA-N
MW432.52 g/mol
LogP3.44
Rot. Bonds7

About 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide

4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 136676381) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide
PubChem CID136676381
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@H](Cc2cc(=O)[nH]c(-c3cccnc3)n2)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3/c1-32-21-11-9-18(10-12-21)25(31)28-22(17-6-3-2-4-7-17)14-20-15-23(30)29-24(27-20)19-8-5-13-26-16-19/h2-8,13,15-16,18,21-22H,9-12,14H2,1H3,(H,28,31)(H,27,29,30)/t18?,21?,22-/m1/s1
InChIKeyWSGVWDDSZXACBF-FQUBMZHMSA-N
XLogP3.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide (CID 136676381) is 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide is COC1CCC(C(=O)N[C@H](Cc2cc(=O)[nH]c(-c3cccnc3)n2)c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is WSGVWDDSZXACBF-FQUBMZHMSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-21-11-9-18(10-12-21)25(31)28-22(17-6-3-2-4-7-17)14-20-15-23(30)29-24(27-20)19-8-5-13-26-16-19/h2-8,13,15-16,18,21-22H,9-12,14H2,1H3,(H,28,31)(H,27,29,30)/t18?,21?,22-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide?
4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-2-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 136676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).