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

C25H26N4O4 — CID 10173681

IUPAC[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1
InChIInChI=1S/C25H26N4O4/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,(H2,26,27,28)
InChIKeyXGABLOCLVRMQOH-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.41
Rot. Bonds5

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

[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 10173681) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID10173681
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1
InChIInChI=1S/C25H26N4O4/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,(H2,26,27,28)
InChIKeyXGABLOCLVRMQOH-UHFFFAOYSA-N
XLogP3.41
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-2-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 11203324
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,6-dimethoxypyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)pyrimidin-2-amine
CID 25218730
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-bromobenzyl)pyrimidin-2-amine
CID 21851531
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
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]-2-chloro-6-(4-methoxybenzyl)pyrimidine
CID 44588467

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 10173681) is [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1.
What is the InChIKey of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is XGABLOCLVRMQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/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,(H2,26,27,28).
What are the key properties of [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 446.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 10173681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).