5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide

C13H15BrN4O — CID 86802467

IUPAC5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1ncc(Br)c(C(=O)N(CCC#N)CC2CC2)n1
InChIInChI=1S/C13H15BrN4O/c1-9-16-7-11(14)12(17-9)13(19)18(6-2-5-15)8-10-3-4-10/h7,10H,2-4,6,8H2,1H3
InChIKeySINHLTUKXQXFNW-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.31
Rot. Bonds5

About 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide

5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide (PubChem CID 86802467) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide
PubChem CID86802467
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide
SMILESCc1ncc(Br)c(C(=O)N(CCC#N)CC2CC2)n1
InChIInChI=1S/C13H15BrN4O/c1-9-16-7-11(14)12(17-9)13(19)18(6-2-5-15)8-10-3-4-10/h7,10H,2-4,6,8H2,1H3
InChIKeySINHLTUKXQXFNW-UHFFFAOYSA-N
XLogP2.31
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropylmethyl-(2,4-dimethylpyrimidine-5-carbonyl)amino]propanoic acid
CID 154741428
1-(5-bromo-2-methylpyrimidin-4-yl)ethanone
CID 83886527
N-(cyclopropylmethyl)-5-(methylamino)-2-propan-2-yl-N-propylpyrimidine-4-carboxamide
CID 62179991
3-bromo-N-(2-cyanoethyl)-N-cyclopropylpyridine-2-carboxamide
CID 107517439
2-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 60637824
N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 71856009
N-(cyclopropylmethyl)-N-ethyl-3-hydroxypyridine-2-carboxamide
CID 63955616
CID 59369483
CID 59369483
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
N,N-bis(2-cyanoethyl)-6-fluoropyridine-3-carboxamide
CID 63979683
5-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62160184
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104625544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide (CID 86802467) is 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide is Cc1ncc(Br)c(C(=O)N(CCC#N)CC2CC2)n1.
What is the InChIKey of 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide?
The InChIKey is SINHLTUKXQXFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-9-16-7-11(14)12(17-9)13(19)18(6-2-5-15)8-10-3-4-10/h7,10H,2-4,6,8H2,1H3.
What are the key properties of 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide?
5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 86802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).