2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C25H30N6O2 — CID 11166753

IUPAC2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc(N2CCCC2)cc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1
InChIInChI=1S/C25H30N6O2/c1-29-24(32)16-21(18-7-9-26-10-8-18)28-25(29)31-14-11-27-22(17-31)20-15-19(5-6-23(20)33-2)30-12-3-4-13-30/h5-10,15-16,22,27H,3-4,11-14,17H2,1-2H3
InChIKeyYYZDNWBBYFHJIN-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.60
Rot. Bonds5

About 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 11166753) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID11166753
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc(N2CCCC2)cc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1
InChIInChI=1S/C25H30N6O2/c1-29-24(32)16-21(18-7-9-26-10-8-18)28-25(29)31-14-11-27-22(17-31)20-15-19(5-6-23(20)33-2)30-12-3-4-13-30/h5-10,15-16,22,27H,3-4,11-14,17H2,1-2H3
InChIKeyYYZDNWBBYFHJIN-UHFFFAOYSA-N
XLogP2.60
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 11166753) is 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is COc1ccc(N2CCCC2)cc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.
What is the InChIKey of 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is YYZDNWBBYFHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-29-24(32)16-21(18-7-9-26-10-8-18)28-25(29)31-14-11-27-22(17-31)20-15-19(5-6-23(20)33-2)30-12-3-4-13-30/h5-10,15-16,22,27H,3-4,11-14,17H2,1-2H3.
What are the key properties of 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 11166753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).