N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide

C19H17BrN4O — CID 109255309

IUPACN-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1Br
InChIInChI=1S/C19H17BrN4O/c1-13-7-8-16(9-17(13)20)24-19-22-11-15(12-23-19)18(25)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyPIGQELRLHDQZTJ-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.22
Rot. Bonds5

About N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide

N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide (PubChem CID 109255309) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
PubChem CID109255309
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC NameN-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1Br
InChIInChI=1S/C19H17BrN4O/c1-13-7-8-16(9-17(13)20)24-19-22-11-15(12-23-19)18(25)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyPIGQELRLHDQZTJ-UHFFFAOYSA-N
XLogP4.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3-bromoanilino)pyrimidine-5-carboxamide
CID 109255341
2-(3-bromo-4-methylanilino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248556
2-(4-acetamidoanilino)-N-benzylpyrimidine-5-carboxamide
CID 109255327
N-benzyl-2-(5-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109255301
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
2-(3-chloro-4-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259447
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259140
2-(3-methylanilino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 109259417
2-(3,5-dimethylanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256132
2-(3-chloro-4-methylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257443
2-(3,5-dimethylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259148

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide (CID 109255309) is N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide is Cc1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1Br.
What is the InChIKey of N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is PIGQELRLHDQZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-13-7-8-16(9-17(13)20)24-19-22-11-15(12-23-19)18(25)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide?
N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109255309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).