1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C23H22N4O3 — CID 16669558

IUPAC1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H22N4O3/c1-15-25-13-19(16-4-8-24-9-5-16)22(26-15)17-6-10-27(11-7-17)23(28)18-2-3-20-21(12-18)30-14-29-20/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3
InChIKeyFEMYXIXUBLCVRF-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.60
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 16669558) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID16669558
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H22N4O3/c1-15-25-13-19(16-4-8-24-9-5-16)22(26-15)17-6-10-27(11-7-17)23(28)18-2-3-20-21(12-18)30-14-29-20/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3
InChIKeyFEMYXIXUBLCVRF-UHFFFAOYSA-N
XLogP3.60
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 26359525
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 16669854
1,3-benzodioxol-5-yl-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 16670110
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 16669455
1,3-benzodioxol-5-yl-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124985003
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
2-(4-methoxyphenyl)-1-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16669839
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 46954742
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578
1,3-benzodioxol-5-yl-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 125018775
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46965174

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 16669558) is 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is Cc1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is FEMYXIXUBLCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-25-13-19(16-4-8-24-9-5-16)22(26-15)17-6-10-27(11-7-17)23(28)18-2-3-20-21(12-18)30-14-29-20/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 402.45 g/mol, XLogP of 3.60, 3 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-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 16669558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).