1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one

C18H15ClFN3O — CID 134290150

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C18H15ClFN3O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyJMQURVURSUGEQU-UHFFFAOYSA-N
MW343.79 g/mol
LogP4.14
Rot. Bonds4

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134290150) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
PubChem CID134290150
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1ccccc1
InChIInChI=1S/C18H15ClFN3O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,21,22,24)
InChIKeyJMQURVURSUGEQU-UHFFFAOYSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one (CID 134290150) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is JMQURVURSUGEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,21,22,24).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 343.79 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134290150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).