2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide

C15H13N3O2 — CID 107589604

IUPAC2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)Nc2cncnc2)c1
InChIInChI=1S/C15H13N3O2/c1-11-4-5-12(3-2-6-19)14(7-11)15(20)18-13-8-16-10-17-9-13/h4-5,7-10,19H,6H2,1H3,(H,18,20)
InChIKeyIIMXEDPJIIEBEM-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.38
Rot. Bonds2

About 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide (PubChem CID 107589604) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
PubChem CID107589604
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)Nc2cncnc2)c1
InChIInChI=1S/C15H13N3O2/c1-11-4-5-12(3-2-6-19)14(7-11)15(20)18-13-8-16-10-17-9-13/h4-5,7-10,19H,6H2,1H3,(H,18,20)
InChIKeyIIMXEDPJIIEBEM-UHFFFAOYSA-N
XLogP1.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide 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-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-2-carboxamide
CID 107589634
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376081
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
CID 107589626
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
5-methyl-2-(propylamino)-N-pyrimidin-5-ylbenzamide
CID 107589993
2-(3-aminoprop-1-ynyl)-5-methyl-N-(4-methyl-3-pyridinyl)benzamide
CID 81112518
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589630
2-(ethylamino)-4-methyl-N-pyrimidin-5-ylbenzamide
CID 107589970

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide (CID 107589604) is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide is Cc1ccc(C#CCO)c(C(=O)Nc2cncnc2)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide?
The InChIKey is IIMXEDPJIIEBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-4-5-12(3-2-6-19)14(7-11)15(20)18-13-8-16-10-17-9-13/h4-5,7-10,19H,6H2,1H3,(H,18,20).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide?
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 107589604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).