2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C18H15ClN4O2 — CID 10309005

IUPAC2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C18H15ClN4O2/c1-23-17(25)10-15(12-5-7-20-8-6-12)22-18(23)21-11-16(24)13-3-2-4-14(19)9-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYWQQTRBSEGVZCX-UHFFFAOYSA-N
MW354.80 g/mol
LogP2.79
Rot. Bonds5

About 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 10309005) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID10309005
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C18H15ClN4O2/c1-23-17(25)10-15(12-5-7-20-8-6-12)22-18(23)21-11-16(24)13-3-2-4-14(19)9-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyYWQQTRBSEGVZCX-UHFFFAOYSA-N
XLogP2.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 10309005) is 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC(=O)c2cccc(Cl)c2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is YWQQTRBSEGVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-23-17(25)10-15(12-5-7-20-8-6-12)22-18(23)21-11-16(24)13-3-2-4-14(19)9-13/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 354.80 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 10309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).