[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone

C24H24N4O3 — CID 46082003

IUPAC[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1
InChIInChI=1S/C24H24N4O3/c1-2-17-3-5-18(6-4-17)23(29)27-11-13-28(14-12-27)24-25-10-9-20(26-24)19-7-8-21-22(15-19)31-16-30-21/h3-10,15H,2,11-14,16H2,1H3
InChIKeyXKRUJYKCPANHPB-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.40
Rot. Bonds4

About [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone

[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 46082003) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID46082003
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1
InChIInChI=1S/C24H24N4O3/c1-2-17-3-5-18(6-4-17)23(29)27-11-13-28(14-12-27)24-25-10-9-20(26-24)19-7-8-21-22(15-19)31-16-30-21/h3-10,15H,2,11-14,16H2,1H3
InChIKeyXKRUJYKCPANHPB-UHFFFAOYSA-N
XLogP3.40
TPSA67.79 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone (CID 46082003) is [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCN(c3nccc(-c4ccc5c(c4)OCO5)n3)CC2)cc1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is XKRUJYKCPANHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-17-3-5-18(6-4-17)23(29)27-11-13-28(14-12-27)24-25-10-9-20(26-24)19-7-8-21-22(15-19)31-16-30-21/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 416.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 46082003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).