N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide

C16H15N3O2 — CID 102922406

IUPACN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cncnc2)c(C#CCCO)c1
InChIInChI=1S/C16H15N3O2/c1-12-5-6-15(13(8-12)4-2-3-7-20)19-16(21)14-9-17-11-18-10-14/h5-6,8-11,20H,3,7H2,1H3,(H,19,21)
InChIKeyBRRAZCZJLJGKBN-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.77
Rot. Bonds3

About N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide

N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide (PubChem CID 102922406) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
PubChem CID102922406
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cncnc2)c(C#CCCO)c1
InChIInChI=1S/C16H15N3O2/c1-12-5-6-15(13(8-12)4-2-3-7-20)19-16(21)14-9-17-11-18-10-14/h5-6,8-11,20H,3,7H2,1H3,(H,19,21)
InChIKeyBRRAZCZJLJGKBN-UHFFFAOYSA-N
XLogP1.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-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

N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922441
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802849
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]pyrimidine-5-carboxamide
CID 102922448
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]pyridazine-4-carboxamide
CID 104671857
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
N-(2-bromo-4-methylphenyl)pyrimidine-5-carboxamide
CID 110862940
2-ethoxy-N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 60803704
5-hydroxy-N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-3-carboxamide
CID 63852247
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
CID 62214635

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide (CID 102922406) is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cncnc2)c(C#CCCO)c1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
The InChIKey is BRRAZCZJLJGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-5-6-15(13(8-12)4-2-3-7-20)19-16(21)14-9-17-11-18-10-14/h5-6,8-11,20H,3,7H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).