2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide

C19H17BrN4O — CID 109304953

IUPAC2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(Nc2cccc(Br)c2)n1)c1ccccc1
InChIInChI=1S/C19H17BrN4O/c1-13(14-6-3-2-4-7-14)22-18(25)17-10-11-21-19(24-17)23-16-9-5-8-15(20)12-16/h2-13H,1H3,(H,22,25)(H,21,23,24)
InChIKeyKZQKLYGYTJNCGO-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.47
Rot. Bonds5

About 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide

2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide (PubChem CID 109304953) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
PubChem CID109304953
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccnc(Nc2cccc(Br)c2)n1)c1ccccc1
InChIInChI=1S/C19H17BrN4O/c1-13(14-6-3-2-4-7-14)22-18(25)17-10-11-21-19(24-17)23-16-9-5-8-15(20)12-16/h2-13H,1H3,(H,22,25)(H,21,23,24)
InChIKeyKZQKLYGYTJNCGO-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromoanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109188944
2-(3-bromoanilino)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 109170111
2-(4-ethoxyanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304931
2-(2,4-dimethylanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304896
2-(2-chloro-4,6-dimethylanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304923
2-N-[(1S)-1-phenylethyl]-6-N-[(1R)-1-phenylethyl]pyridine-2,6-dicarboxamide
CID 139136791
4-(3-methoxyanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109210708
2-(5-chloro-2-methoxyanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304925
6-bromo-N-(1-phenylethyl)pyridine-2-carboxamide
CID 103874025
N-[1-(3-bromophenyl)ethyl]-4-(methylamino)pyridine-2-carboxamide
CID 62179810
2-[2-(dimethylamino)ethylamino]-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109301059
2-anilino-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313397

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide (CID 109304953) is 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide is CC(NC(=O)c1ccnc(Nc2cccc(Br)c2)n1)c1ccccc1.
What is the InChIKey of 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
The InChIKey is KZQKLYGYTJNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-13(14-6-3-2-4-7-14)22-18(25)17-10-11-21-19(24-17)23-16-9-5-8-15(20)12-16/h2-13H,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide?
2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109304953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).