1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone

C25H24ClN3O4 — CID 44588467

IUPAC1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(Cl)n2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-31-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3
InChIKeySFIPISOKLDFWCB-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.48
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 44588467) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID44588467
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(Cl)n2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-31-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3
InChIKeySFIPISOKLDFWCB-UHFFFAOYSA-N
XLogP4.48
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-bromobenzyl)pyrimidin-2-amine
CID 21851531
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(2,5-dimethoxybenzyl)pyrimidin-2-amine
CID 25147689
4-{1-[(3,4-Dimethoxyphenyl)carbonyl]piperidin-4-yl}-6-(4-methoxybenzyl)pyrimidin-2-amine
CID 44275609
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3-methoxybenzyl)pyrimidin-2-amine
CID 44588033
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3,4-dimethoxybenzyl)pyrimidin-2-amine
CID 44588098
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3,5-dimethoxybenzyl)pyrimidin-2-amine
CID 44588126
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-2-amine
CID 44588127
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468
2-(1,3-benzodioxol-5-yl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25221514
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 44588467) is 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(Cl)n2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is SFIPISOKLDFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-31-20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)33-15-32-22/h2-7,13-14,17H,8-12,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 465.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[2-chloro-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 44588467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).