2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one

C22H22Cl2N4O3 — CID 2460451

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-14-17(23)12-28-20(29)9-16(25-22(28)21(14)24)11-27-6-4-26(5-7-27)10-15-2-3-18-19(8-15)31-13-30-18/h2-3,8-9,12H,4-7,10-11,13H2,1H3
InChIKeyNPLOBDRROZKAOA-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.36
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 2460451) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID2460451
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1Cl
InChIInChI=1S/C22H22Cl2N4O3/c1-14-17(23)12-28-20(29)9-16(25-22(28)21(14)24)11-27-6-4-26(5-7-27)10-15-2-3-18-19(8-15)31-13-30-18/h2-3,8-9,12H,4-7,10-11,13H2,1H3
InChIKeyNPLOBDRROZKAOA-UHFFFAOYSA-N
XLogP3.36
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46807523
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 2460451) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1c(Cl)cn2c(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc2c1Cl.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NPLOBDRROZKAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-14-17(23)12-28-20(29)9-16(25-22(28)21(14)24)11-27-6-4-26(5-7-27)10-15-2-3-18-19(8-15)31-13-30-18/h2-3,8-9,12H,4-7,10-11,13H2,1H3.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 461.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2460451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).