N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide

C20H22N4O2 — CID 11256613

IUPACN-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ncc(-c2ccccc2C2CCCCC2C(=O)NCC#N)cn1
InChIInChI=1S/C20H22N4O2/c1-26-20-23-12-14(13-24-20)15-6-2-3-7-16(15)17-8-4-5-9-18(17)19(25)22-11-10-21/h2-3,6-7,12-13,17-18H,4-5,8-9,11H2,1H3,(H,22,25)
InChIKeyPWBBKOOFQZOUBM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.07
Rot. Bonds5

About N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 11256613) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID11256613
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ncc(-c2ccccc2C2CCCCC2C(=O)NCC#N)cn1
InChIInChI=1S/C20H22N4O2/c1-26-20-23-12-14(13-24-20)15-6-2-3-7-16(15)17-8-4-5-9-18(17)19(25)22-11-10-21/h2-3,6-7,12-13,17-18H,4-5,8-9,11H2,1H3,(H,22,25)
InChIKeyPWBBKOOFQZOUBM-UHFFFAOYSA-N
XLogP3.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide (CID 11256613) is N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide is COc1ncc(-c2ccccc2C2CCCCC2C(=O)NCC#N)cn1.
What is the InChIKey of N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is PWBBKOOFQZOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-20-23-12-14(13-24-20)15-6-2-3-7-16(15)17-8-4-5-9-18(17)19(25)22-11-10-21/h2-3,6-7,12-13,17-18H,4-5,8-9,11H2,1H3,(H,22,25).
What are the key properties of N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-(2-methoxypyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11256613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).