4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide

C14H11N3O2 — CID 107589626

IUPAC4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
SMILESO=C(Nc1cncnc1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H11N3O2/c18-7-1-2-11-3-5-12(6-4-11)14(19)17-13-8-15-10-16-9-13/h3-6,8-10,18H,7H2,(H,17,19)
InChIKeyYVWVCTIKSMGAHQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.07
Rot. Bonds2

About 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide

4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide (PubChem CID 107589626) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
PubChem CID107589626
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
SMILESO=C(Nc1cncnc1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H11N3O2/c18-7-1-2-11-3-5-12(6-4-11)14(19)17-13-8-15-10-16-9-13/h3-6,8-10,18H,7H2,(H,17,19)
InChIKeyYVWVCTIKSMGAHQ-UHFFFAOYSA-N
XLogP1.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.07
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

5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589630
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylthiophene-3-carboxamide
CID 107589617
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922411
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60803282
4-(3-hydroxyprop-1-ynyl)-N-(3-methyl-4-pyridinyl)benzamide
CID 63669871
4-hydroxy-N-pyrimidin-5-ylbenzamide
CID 104862675
N-pyrimidin-5-ylbenzamide
CID 68971843
4-tert-butyl-N-pyrimidin-5-ylbenzamide
CID 76848988
3-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-2-carboxamide
CID 107589634
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
3-pyrimidin-5-ylprop-2-yn-1-ol
CID 5303257
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide (CID 107589626) is 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide is O=C(Nc1cncnc1)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide?
The InChIKey is YVWVCTIKSMGAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-7-1-2-11-3-5-12(6-4-11)14(19)17-13-8-15-10-16-9-13/h3-6,8-10,18H,7H2,(H,17,19).
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide?
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide has a molecular weight of 253.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 107589626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).