N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide

C12H16BrN3O — CID 102922719

IUPACN-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide
SMILESO=C(c1cncnc1)N(CCBr)C1CCCC1
InChIInChI=1S/C12H16BrN3O/c13-5-6-16(11-3-1-2-4-11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyVSUKJYTZVALNBX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.26
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide

N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide (PubChem CID 102922719) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide
PubChem CID102922719
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC NameN-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide
SMILESO=C(c1cncnc1)N(CCBr)C1CCCC1
InChIInChI=1S/C12H16BrN3O/c13-5-6-16(11-3-1-2-4-11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2
InChIKeyVSUKJYTZVALNBX-UHFFFAOYSA-N
XLogP2.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-N-cyclobutylpyrimidine-5-carboxamide
CID 102922878
N-(2-chloroethyl)-N-cyclohexylpyrimidine-5-carboxamide
CID 102922692
N-(2-bromoethyl)-3,5-dichloro-N-cyclohexylbenzamide
CID 80658625
N-(2-amino-2-hydroxyiminoethyl)-N-cyclopentylpyrimidine-5-carboxamide
CID 102922552
N-(2-bromoethyl)-N-cyclobutyl-4-fluorobenzamide
CID 102873060
N-(2-bromoethyl)-N-cyclopentyl-4-(trifluoromethyl)benzamide
CID 80656410
N-(2-bromoethyl)-N-cyclohexyl-5-methylfuran-3-carboxamide
CID 114823139
3-bromo-N-(2-bromoethyl)-N-cyclopentyl-5-fluorobenzamide
CID 80658999
3-bromo-N-(2-bromoethyl)-4-chloro-N-cyclopentylbenzamide
CID 107993678
N-(2-bromoethyl)-N-cyclopentyl-2-hydroxybenzamide
CID 80659305
N-(2-bromoethyl)-N-cyclopentyl-4-propan-2-yloxybenzamide
CID 80652714
5-bromo-N-(2-chloroethyl)-N-cyclobutylpyridine-3-carboxamide
CID 102872640

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide (CID 102922719) is N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide is O=C(c1cncnc1)N(CCBr)C1CCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide?
The InChIKey is VSUKJYTZVALNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-5-6-16(11-3-1-2-4-11)12(17)10-7-14-9-15-8-10/h7-9,11H,1-6H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide?
N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentylpyrimidine-5-carboxamide is sourced from PubChem (CID 102922719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).