2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide

C21H22N4O2 — CID 109296477

IUPAC2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-2-3-14-22-21-23-15-13-18(25-21)20(26)24-17-11-7-8-12-19(17)27-16-9-5-4-6-10-16/h4-13,15H,2-3,14H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyIOTMTFNQZKAVHP-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.73
Rot. Bonds8

About 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide

2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109296477) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109296477
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-2-3-14-22-21-23-15-13-18(25-21)20(26)24-17-11-7-8-12-19(17)27-16-9-5-4-6-10-16/h4-13,15H,2-3,14H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyIOTMTFNQZKAVHP-UHFFFAOYSA-N
XLogP4.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypropylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300132
2-N-butyl-6-N-(2-phenoxyphenyl)pyridine-2,6-dicarboxamide
CID 109094361
N-(2-ethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109300089
2-(cyclopentylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109298011
2-(oxolan-2-ylmethylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109300853
N-(2-ethylphenyl)-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109310966
2-(butylamino)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109296399
N-(2-ethylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308577
4-[3-(dimethylamino)propylamino]-N-(2-phenoxyphenyl)pyridine-2-carboxamide
CID 109208035
2-(butylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109296339
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
N-(5-chloro-2-methoxyphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312013

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide (CID 109296477) is 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide is CCCCNc1nccc(C(=O)Nc2ccccc2Oc2ccccc2)n1.
What is the InChIKey of 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is IOTMTFNQZKAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-3-14-22-21-23-15-13-18(25-21)20(26)24-17-11-7-8-12-19(17)27-16-9-5-4-6-10-16/h4-13,15H,2-3,14H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide?
2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-(2-phenoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109296477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).