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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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).