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

C24H24N4O3 — CID 44588032

IUPAC[4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Cc2ccccc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C24H24N4O3/c25-24-26-19(12-16-4-2-1-3-5-16)14-20(27-24)17-8-10-28(11-9-17)23(29)18-6-7-21-22(13-18)31-15-30-21/h1-7,13-14,17H,8-12,15H2,(H2,25,26,27)
InChIKeyWYRDQZGPSXKLBL-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.40
Rot. Bonds4

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

[4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 44588032) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID44588032
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name[4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1nc(Cc2ccccc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C24H24N4O3/c25-24-26-19(12-16-4-2-1-3-5-16)14-20(27-24)17-8-10-28(11-9-17)23(29)18-6-7-21-22(13-18)31-15-30-21/h1-7,13-14,17H,8-12,15H2,(H2,25,26,27)
InChIKeyWYRDQZGPSXKLBL-UHFFFAOYSA-N
XLogP3.40
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone with MolForge

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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-(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
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1001748
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 44588032) is [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1nc(Cc2ccccc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is WYRDQZGPSXKLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-24-26-19(12-16-4-2-1-3-5-16)14-20(27-24)17-8-10-28(11-9-17)23(29)18-6-7-21-22(13-18)31-15-30-21/h1-7,13-14,17H,8-12,15H2,(H2,25,26,27).
What are the key properties of [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 416.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-benzylpyrimidin-4-yl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 44588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).