2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C19H19ClN6O — CID 11269073

IUPAC2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C19H19ClN6O/c1-25-18(27)10-16(15-6-7-21-12-23-15)24-19(25)26-9-8-22-17(11-26)13-2-4-14(20)5-3-13/h2-7,10,12,17,22H,8-9,11H2,1H3
InChIKeyGOOSNFHJOVCMSO-UHFFFAOYSA-N
MW382.86 g/mol
LogP2.04
Rot. Bonds3

About 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 11269073) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID11269073
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C19H19ClN6O/c1-25-18(27)10-16(15-6-7-21-12-23-15)24-19(25)26-9-8-22-17(11-26)13-2-4-14(20)5-3-13/h2-7,10,12,17,22H,8-9,11H2,1H3
InChIKeyGOOSNFHJOVCMSO-UHFFFAOYSA-N
XLogP2.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 11269073) is 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is Cn1c(N2CCNC(c3ccc(Cl)cc3)C2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is GOOSNFHJOVCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-25-18(27)10-16(15-6-7-21-12-23-15)24-19(25)26-9-8-22-17(11-26)13-2-4-14(20)5-3-13/h2-7,10,12,17,22H,8-9,11H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 382.86 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 11269073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).