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

C25H24N4O5 — CID 44588127

IUPAC[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Cc2ccc3c(c2)OCO3)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H24N4O5/c26-25-27-18(9-15-1-3-20-22(10-15)33-13-31-20)12-19(28-25)16-5-7-29(8-6-16)24(30)17-2-4-21-23(11-17)34-14-32-21/h1-4,10-12,16H,5-9,13-14H2,(H2,26,27,28)
InChIKeyBOELLOVDSWNQEF-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.13
Rot. Bonds4

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

[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 44588127) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID44588127
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Cc2ccc3c(c2)OCO3)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C25H24N4O5/c26-25-27-18(9-15-1-3-20-22(10-15)33-13-31-20)12-19(28-25)16-5-7-29(8-6-16)24(30)17-2-4-21-23(11-17)34-14-32-21/h1-4,10-12,16H,5-9,13-14H2,(H2,26,27,28)
InChIKeyBOELLOVDSWNQEF-UHFFFAOYSA-N
XLogP3.13
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[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]-2-chloro-6-(4-methoxybenzyl)pyrimidine
CID 44588467
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 44588127) is [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1nc(Cc2ccc3c(c2)OCO3)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is BOELLOVDSWNQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c26-25-27-18(9-15-1-3-20-22(10-15)33-13-31-20)12-19(28-25)16-5-7-29(8-6-16)24(30)17-2-4-21-23(11-17)34-14-32-21/h1-4,10-12,16H,5-9,13-14H2,(H2,26,27,28).
What are the key properties of [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 460.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 44588127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).