N-(2-cyanoethyl)pyrimidine-5-carboxamide

C8H8N4O — CID 102921796

IUPACN-(2-cyanoethyl)pyrimidine-5-carboxamide
SMILESN#CCCNC(=O)c1cncnc1
InChIInChI=1S/C8H8N4O/c9-2-1-3-12-8(13)7-4-10-6-11-5-7/h4-6H,1,3H2,(H,12,13)
InChIKeyWKVQTNJGVLTKET-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.12
Rot. Bonds3

About N-(2-cyanoethyl)pyrimidine-5-carboxamide

N-(2-cyanoethyl)pyrimidine-5-carboxamide (PubChem CID 102921796) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is N-(2-cyanoethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)pyrimidine-5-carboxamide
PubChem CID102921796
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC NameN-(2-cyanoethyl)pyrimidine-5-carboxamide
SMILESN#CCCNC(=O)c1cncnc1
InChIInChI=1S/C8H8N4O/c9-2-1-3-12-8(13)7-4-10-6-11-5-7/h4-6H,1,3H2,(H,12,13)
InChIKeyWKVQTNJGVLTKET-UHFFFAOYSA-N
XLogP0.12
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
CID 63978782
3,5-dibromo-N-(2-cyanoethyl)benzamide
CID 107168327
N-(2-cyanoethyl)-3-methylimidazole-4-carboxamide
CID 103510931
N-[(E)-pent-3-enyl]pyrimidine-5-carboxamide
CID 104626323
N-(4,4-dimethylpentyl)pyrimidine-5-carboxamide
CID 130266298
N-(2-cyanoethyl)-3-methylpyridine-4-carboxamide
CID 130174525
2-chloro-N-(2-cyanoethyl)pyridine-4-carboxamide
CID 14054594
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-(2-cyanoethyl)-5-methylfuran-3-carboxamide
CID 114820618
4-amino-3,5-dichloro-N-(2-cyanoethyl)benzamide
CID 82832483
N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 69129380
N-(3-chloropentyl)pyrimidine-5-carboxamide
CID 102922848

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)pyrimidine-5-carboxamide (CID 102921796) is N-(2-cyanoethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)pyrimidine-5-carboxamide is N#CCCNC(=O)c1cncnc1.
What is the InChIKey of N-(2-cyanoethyl)pyrimidine-5-carboxamide?
The InChIKey is WKVQTNJGVLTKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c9-2-1-3-12-8(13)7-4-10-6-11-5-7/h4-6H,1,3H2,(H,12,13).
What are the key properties of N-(2-cyanoethyl)pyrimidine-5-carboxamide?
N-(2-cyanoethyl)pyrimidine-5-carboxamide has a molecular weight of 176.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 102921796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).