1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide

C13H16N4O — CID 114110948

IUPAC1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCc2ccncn2)CCCCC1
InChIInChI=1S/C13H16N4O/c14-9-13(5-2-1-3-6-13)12(18)16-8-11-4-7-15-10-17-11/h4,7,10H,1-3,5-6,8H2,(H,16,18)
InChIKeyNNCXAPWOPJHAKQ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.57
Rot. Bonds3

About 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide

1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 114110948) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID114110948
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCc2ccncn2)CCCCC1
InChIInChI=1S/C13H16N4O/c14-9-13(5-2-1-3-6-13)12(18)16-8-11-4-7-15-10-17-11/h4,7,10H,1-3,5-6,8H2,(H,16,18)
InChIKeyNNCXAPWOPJHAKQ-UHFFFAOYSA-N
XLogP1.57
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 80599426
1-cyano-N-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 104579035
1-cyano-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 103939777
1-cyano-N-[(1-methylpyrazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 82873497
1-cyano-N-(1,3-thiazol-5-ylmethyl)cyclopentane-1-carboxamide
CID 104579075
1-cyano-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 61461590
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994
N-[(4-chlorophenyl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 47121122
1-cyano-N-[[2-(hydroxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 110908761
1-cyano-N-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 113241733
1-cyano-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 103709251
1-cyano-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 78995295

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide (CID 114110948) is 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide is N#CC1(C(=O)NCc2ccncn2)CCCCC1.
What is the InChIKey of 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is NNCXAPWOPJHAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-9-13(5-2-1-3-6-13)12(18)16-8-11-4-7-15-10-17-11/h4,7,10H,1-3,5-6,8H2,(H,16,18).
What are the key properties of 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide?
1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(pyrimidin-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 114110948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).