N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide

C15H14N4O — CID 102922475

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cncnc2)cc1C#CCN
InChIInChI=1S/C15H14N4O/c1-11-4-5-14(7-12(11)3-2-6-16)19-15(20)13-8-17-10-18-9-13/h4-5,7-10H,6,16H2,1H3,(H,19,20)
InChIKeyAREXNNQOZYWUMX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.35
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide (PubChem CID 102922475) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
PubChem CID102922475
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cncnc2)cc1C#CCN
InChIInChI=1S/C15H14N4O/c1-11-4-5-14(7-12(11)3-2-6-16)19-15(20)13-8-17-10-18-9-13/h4-5,7-10H,6,16H2,1H3,(H,19,20)
InChIKeyAREXNNQOZYWUMX-UHFFFAOYSA-N
XLogP1.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]furan-3-carboxamide
CID 55202900
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridine-2-carboxamide
CID 63334015
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-5-fluoropyridine-3-carboxamide
CID 104786329
1-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-cyclopropylurea
CID 55203285
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
5-(3-aminoprop-1-ynyl)-N-(3,4-dimethylphenyl)thiophene-3-carboxamide
CID 79695981
3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide
CID 81458680
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-cyclohexylacetamide
CID 63333889

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide (CID 102922475) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cncnc2)cc1C#CCN.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The InChIKey is AREXNNQOZYWUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-11-4-5-14(7-12(11)3-2-6-16)19-15(20)13-8-17-10-18-9-13/h4-5,7-10H,6,16H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).