2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one

C21H20ClN3O — CID 139421348

IUPAC2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CC/C=C/c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C21H20ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-5,7-10,12-14H,6,11H2,1H3,(H2,23,24,25,26)/b10-5+
InChIKeyGZVPKQPPLIQYRU-BJMVGYQFSA-N
MW365.86 g/mol
LogP5.12
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one (PubChem CID 139421348) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one
PubChem CID139421348
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(CC/C=C/c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C21H20ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-5,7-10,12-14H,6,11H2,1H3,(H2,23,24,25,26)/b10-5+
InChIKeyGZVPKQPPLIQYRU-BJMVGYQFSA-N
XLogP5.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one (CID 139421348) is 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(CC/C=C/c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one?
The InChIKey is GZVPKQPPLIQYRU-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-15-18(22)12-7-13-19(15)24-21-23-17(14-20(26)25-21)11-6-5-10-16-8-3-2-4-9-16/h2-5,7-10,12-14H,6,11H2,1H3,(H2,23,24,25,26)/b10-5+.
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one has a molecular weight of 365.86 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139421348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).