N-(1-cyanoethyl)pyrimidine-5-carboxamide

C8H8N4O — CID 104626690

IUPACN-(1-cyanoethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)NC(=O)c1cncnc1
InChIInChI=1S/C8H8N4O/c1-6(2-9)12-8(13)7-3-10-5-11-4-7/h3-6H,1H3,(H,12,13)
InChIKeyMEWWNXMUPMIMKQ-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.12
Rot. Bonds2

About N-(1-cyanoethyl)pyrimidine-5-carboxamide

N-(1-cyanoethyl)pyrimidine-5-carboxamide (PubChem CID 104626690) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is N-(1-cyanoethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)pyrimidine-5-carboxamide
PubChem CID104626690
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC NameN-(1-cyanoethyl)pyrimidine-5-carboxamide
SMILESCC(C#N)NC(=O)c1cncnc1
InChIInChI=1S/C8H8N4O/c1-6(2-9)12-8(13)7-3-10-5-11-4-7/h3-6H,1H3,(H,12,13)
InChIKeyMEWWNXMUPMIMKQ-UHFFFAOYSA-N
XLogP0.12
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(1R)-1-cyanoethyl]pyrimidine-5-carboxamide
CID 131084015
(2R)-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921462
N-(1-cyanoethyl)-6-methylpyridine-3-carboxamide
CID 61121839
N-(1-cyanoethyl)-1-methylpyrazole-4-carboxamide
CID 61120053
N-methylpyrimidine-5-carboxamide
CID 23534458
N-(1-cyanoethyl)-4-propan-2-ylbenzamide
CID 61121040
N-[(2R)-1-aminopropan-2-yl]pyrimidine-5-carboxamide
CID 102922368
N-(1-chloropropan-2-yl)pyrimidine-5-carboxamide
CID 102922755
N-(1-cyanoethyl)-1,3-oxazole-5-carboxamide
CID 130627822
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
N-(4-amino-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922915

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(1-cyanoethyl)pyrimidine-5-carboxamide (CID 104626690) is N-(1-cyanoethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1-cyanoethyl)pyrimidine-5-carboxamide is CC(C#N)NC(=O)c1cncnc1.
What is the InChIKey of N-(1-cyanoethyl)pyrimidine-5-carboxamide?
The InChIKey is MEWWNXMUPMIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6(2-9)12-8(13)7-3-10-5-11-4-7/h3-6H,1H3,(H,12,13).
What are the key properties of N-(1-cyanoethyl)pyrimidine-5-carboxamide?
N-(1-cyanoethyl)pyrimidine-5-carboxamide has a molecular weight of 176.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 104626690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).