N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide

C17H21BrN4O — CID 109354489

IUPACN-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(C)cc2Br)ncn1
InChIInChI=1S/C17H21BrN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-7-6-12(2)9-13(14)18/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyGHSRDURWDHWPMK-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.40
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide

N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide (PubChem CID 109354489) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
PubChem CID109354489
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC NameN-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc(C)cc2Br)ncn1
InChIInChI=1S/C17H21BrN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-7-6-12(2)9-13(14)18/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyGHSRDURWDHWPMK-UHFFFAOYSA-N
XLogP4.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354441
N-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354447
N-(2-bromo-4-methylphenyl)-6-methyl-2-(pentylamino)pyrimidine-4-carboxamide
CID 109333387
N-(2-bromo-4-methylphenyl)-6-ethoxypyrimidine-4-carboxamide
CID 91816313
N-(2,4-dimethylphenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353528
N-(2-bromo-4-methylphenyl)-6-(diethylamino)pyrimidine-4-carboxamide
CID 109353355
6-(butylamino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109339923
N-(5-chloro-2-methoxyphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354452
N-(2-bromo-4-methylphenyl)-6-(propylamino)pyridine-2-carboxamide
CID 62239243
6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
N-(2,4-dimethylphenyl)-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340287
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109354484

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide (CID 109354489) is N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide is CCCCCNc1cc(C(=O)Nc2ccc(C)cc2Br)ncn1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
The InChIKey is GHSRDURWDHWPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-3-4-5-8-19-16-10-15(20-11-21-16)17(23)22-14-7-6-12(2)9-13(14)18/h6-7,9-11H,3-5,8H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide?
N-(2-bromo-4-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 4.40, 7 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-(pentylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).