1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one

C17H15ClFN3O2 — CID 177328721

IUPAC1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one
SMILESC=CNC(C(=O)c1ccc(Cl)c(F)c1)n1ccc(C2CC2)nc1=O
InChIInChI=1S/C17H15ClFN3O2/c1-2-20-16(15(23)11-5-6-12(18)13(19)9-11)22-8-7-14(10-3-4-10)21-17(22)24/h2,5-10,16,20H,1,3-4H2
InChIKeyXJKBXOXHSKZULL-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.03
Rot. Bonds6

About 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one

1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one (PubChem CID 177328721) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one
PubChem CID177328721
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one
SMILESC=CNC(C(=O)c1ccc(Cl)c(F)c1)n1ccc(C2CC2)nc1=O
InChIInChI=1S/C17H15ClFN3O2/c1-2-20-16(15(23)11-5-6-12(18)13(19)9-11)22-8-7-14(10-3-4-10)21-17(22)24/h2,5-10,16,20H,1,3-4H2
InChIKeyXJKBXOXHSKZULL-UHFFFAOYSA-N
XLogP3.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one (CID 177328721) is 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one is C=CNC(C(=O)c1ccc(Cl)c(F)c1)n1ccc(C2CC2)nc1=O.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one?
The InChIKey is XJKBXOXHSKZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-2-20-16(15(23)11-5-6-12(18)13(19)9-11)22-8-7-14(10-3-4-10)21-17(22)24/h2,5-10,16,20H,1,3-4H2.
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one?
1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one has a molecular weight of 347.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-1-(ethenylamino)-2-oxoethyl]-4-cyclopropylpyrimidin-2-one is sourced from PubChem (CID 177328721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).