N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide

C15H13N3O2 — CID 102922411

IUPACN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1cncnc1
InChIInChI=1S/C15H13N3O2/c19-7-1-2-12-3-5-13(6-4-12)8-18-15(20)14-9-16-11-17-10-14/h3-6,9-11,19H,7-8H2,(H,18,20)
InChIKeyGYXVCVHZDCSJQT-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.75
Rot. Bonds3

About N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide

N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 102922411) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID102922411
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C#CCO)cc1)c1cncnc1
InChIInChI=1S/C15H13N3O2/c19-7-1-2-12-3-5-13(6-4-12)8-18-15(20)14-9-16-11-17-10-14/h3-6,9-11,19H,7-8H2,(H,18,20)
InChIKeyGYXVCVHZDCSJQT-UHFFFAOYSA-N
XLogP0.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.75
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-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982374
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylbenzamide
CID 107589626
N-benzyl-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62958951
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 102922464
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 80641037
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
3-pyrimidin-5-ylprop-2-yn-1-ol
CID 5303257
5-(3-hydroxyprop-1-ynyl)-N-pyrimidin-5-ylpyridine-3-carboxamide
CID 107589630
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 102922419
3-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982421

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 102922411) is N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C#CCO)cc1)c1cncnc1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is GYXVCVHZDCSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-7-1-2-12-3-5-13(6-4-12)8-18-15(20)14-9-16-11-17-10-14/h3-6,9-11,19H,7-8H2,(H,18,20).
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide?
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 267.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 102922411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).