4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene

C18H15ClN4O — CID 142517317

IUPAC4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene
SMILESC=C.O=C(Nc1cnc(-c2ccccn2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O.C2H4/c17-12-6-4-11(5-7-12)16(22)21-13-9-19-15(20-10-13)14-3-1-2-8-18-14;1-2/h1-10H,(H,21,22);1-2H2
InChIKeyMHPGFFLRWDBWTM-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.25
Rot. Bonds3

About 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene

4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene (PubChem CID 142517317) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene.

Molecular Properties

Compound Name4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene
PubChem CID142517317
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene
SMILESC=C.O=C(Nc1cnc(-c2ccccn2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O.C2H4/c17-12-6-4-11(5-7-12)16(22)21-13-9-19-15(20-10-13)14-3-1-2-8-18-14;1-2/h1-10H,(H,21,22);1-2H2
InChIKeyMHPGFFLRWDBWTM-UHFFFAOYSA-N
XLogP4.25
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene?
The IUPAC name of 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene (CID 142517317) is 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene.
What is the SMILES notation for 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene?
The canonical SMILES for 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene is C=C.O=C(Nc1cnc(-c2ccccn2)nc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene?
The InChIKey is MHPGFFLRWDBWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O.C2H4/c17-12-6-4-11(5-7-12)16(22)21-13-9-19-15(20-10-13)14-3-1-2-8-18-14;1-2/h1-10H,(H,21,22);1-2H2.
What are the key properties of 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene?
4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene has a molecular weight of 338.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-pyridin-2-ylpyrimidin-5-yl)benzamide;ethene is sourced from PubChem (CID 142517317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).