N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide

C16H17BrN4O — CID 109320194

IUPACN-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nc(C)cc(C(=O)Nc2ccc(C)cc2Br)n1
InChIInChI=1S/C16H17BrN4O/c1-4-7-18-16-19-11(3)9-14(21-16)15(22)20-13-6-5-10(2)8-12(13)17/h4-6,8-9H,1,7H2,2-3H3,(H,20,22)(H,18,19,21)
InChIKeyDJGOVDUEYDVCKX-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.71
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide

N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109320194) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109320194
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC NameN-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1nc(C)cc(C(=O)Nc2ccc(C)cc2Br)n1
InChIInChI=1S/C16H17BrN4O/c1-4-7-18-16-19-11(3)9-14(21-16)15(22)20-13-6-5-10(2)8-12(13)17/h4-6,8-9H,1,7H2,2-3H3,(H,20,22)(H,18,19,21)
InChIKeyDJGOVDUEYDVCKX-UHFFFAOYSA-N
XLogP3.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-6-methyl-2-(pentylamino)pyrimidine-4-carboxamide
CID 109333387
6-methyl-N-(2-methylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320120
6-methyl-N-phenyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320119
N-(2-bromo-4-methylphenyl)-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202431
N-(3-bromophenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320193
N-(3,4-dimethylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320128
N-(2-ethoxyphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320161
6-methyl-2-(prop-2-enylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109320171
N-(2-bromo-4-methylphenyl)-2-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 163358449
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320177
6-methyl-N-(4-piperidin-1-ylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320184
N-(2,5-dimethylphenyl)-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318959

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109320194) is N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1nc(C)cc(C(=O)Nc2ccc(C)cc2Br)n1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is DJGOVDUEYDVCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-4-7-18-16-19-11(3)9-14(21-16)15(22)20-13-6-5-10(2)8-12(13)17/h4-6,8-9H,1,7H2,2-3H3,(H,20,22)(H,18,19,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-6-methyl-2-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109320194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).