2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one

C20H13ClN4O — CID 135960496

IUPAC2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C\c2cnc(-c3ccccc3)nc2)nc2ccccc12
InChIInChI=1S/C20H13ClN4O/c21-16(19-24-17-9-5-4-8-15(17)20(26)25-19)10-13-11-22-18(23-12-13)14-6-2-1-3-7-14/h1-12H,(H,24,25,26)/b16-10+
InChIKeyBOSMZORBYZAFIR-MHWRWJLKSA-N
MW360.80 g/mol
LogP4.12
Rot. Bonds3

About 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one

2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135960496) has the molecular formula C20H13ClN4O and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one
PubChem CID135960496
Molecular FormulaC20H13ClN4O
Molecular Weight360.80 g/mol
Exact Mass360.08
IUPAC Name2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C\c2cnc(-c3ccccc3)nc2)nc2ccccc12
InChIInChI=1S/C20H13ClN4O/c21-16(19-24-17-9-5-4-8-15(17)20(26)25-19)10-13-11-22-18(23-12-13)14-6-2-1-3-7-14/h1-12H,(H,24,25,26)/b16-10+
InChIKeyBOSMZORBYZAFIR-MHWRWJLKSA-N
XLogP4.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
CID 135868153
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750
2-[(E)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-3H-quinazolin-4-one
CID 135996402
2-[(Z)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135789519
2-[(E)-1-chloro-2-(4-propan-2-yloxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 137270114
2-[(Z)-1-chloro-2-(2,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 137300044
2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one
CID 135938950
2-[(Z)-1-chloro-2-(3-chloro-5-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135612820
6-chloro-2-[(Z)-1-chloro-2-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
7-chloro-2-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135809695
2-(quinoline-3-carbonyl)-3H-quinazolin-4-one
CID 135457794

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one (CID 135960496) is 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C(Cl)=C\c2cnc(-c3ccccc3)nc2)nc2ccccc12.
What is the InChIKey of 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is BOSMZORBYZAFIR-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H13ClN4O/c21-16(19-24-17-9-5-4-8-15(17)20(26)25-19)10-13-11-22-18(23-12-13)14-6-2-1-3-7-14/h1-12H,(H,24,25,26)/b16-10+.
What are the key properties of 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 360.80 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-chloro-2-(2-phenylpyrimidin-5-yl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135960496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).