2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C22H25N5O3 — CID 11384249

IUPAC2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC
InChIInChI=1S/C22H25N5O3/c1-26-21(28)13-17(15-6-8-23-9-7-15)25-22(26)27-11-10-24-18(14-27)16-4-5-19(29-2)20(12-16)30-3/h4-9,12-13,18,24H,10-11,14H2,1-3H3
InChIKeyQAEYMQNCXINIFS-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 11384249) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID11384249
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC
InChIInChI=1S/C22H25N5O3/c1-26-21(28)13-17(15-6-8-23-9-7-15)25-22(26)27-11-10-24-18(14-27)16-4-5-19(29-2)20(12-16)30-3/h4-9,12-13,18,24H,10-11,14H2,1-3H3
InChIKeyQAEYMQNCXINIFS-UHFFFAOYSA-N
XLogP2.01
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 11384249) is 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is COc1ccc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is QAEYMQNCXINIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26-21(28)13-17(15-6-8-23-9-7-15)25-22(26)27-11-10-24-18(14-27)16-4-5-19(29-2)20(12-16)30-3/h4-9,12-13,18,24H,10-11,14H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 11384249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).