3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide

C15H13N3O3 — CID 61034335

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ncccn2)cc1C#CCO
InChIInChI=1S/C15H13N3O3/c1-21-13-6-5-12(10-11(13)4-2-9-19)14(20)18-15-16-7-3-8-17-15/h3,5-8,10,19H,9H2,1H3,(H,16,17,18,20)
InChIKeyJWCZAHFJJSJKGH-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.08
Rot. Bonds3

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide (PubChem CID 61034335) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
PubChem CID61034335
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2ncccn2)cc1C#CCO
InChIInChI=1S/C15H13N3O3/c1-21-13-6-5-12(10-11(13)4-2-9-19)14(20)18-15-16-7-3-8-17-15/h3,5-8,10,19H,9H2,1H3,(H,16,17,18,20)
InChIKeyJWCZAHFJJSJKGH-UHFFFAOYSA-N
XLogP1.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyridazin-3-ylbenzamide
CID 116787556
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 61033971
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiadiazol-5-yl)benzamide
CID 114913750
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 64598050
3-tert-butyl-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 110761309
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 61033326
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide (CID 61034335) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide is COc1ccc(C(=O)Nc2ncccn2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide?
The InChIKey is JWCZAHFJJSJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-13-6-5-12(10-11(13)4-2-9-19)14(20)18-15-16-7-3-8-17-15/h3,5-8,10,19H,9H2,1H3,(H,16,17,18,20).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide has a molecular weight of 283.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 61034335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).