1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C24H24N4O4 — CID 121035129

IUPAC1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Oc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(C)n2)cc1
InChIInChI=1S/C24H24N4O4/c1-16-3-6-19(7-4-16)32-23-14-22(25-17(2)26-23)27-9-11-28(12-10-27)24(29)18-5-8-20-21(13-18)31-15-30-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySINTWGFCHDHVNJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.58
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121035129) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121035129
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Oc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(C)n2)cc1
InChIInChI=1S/C24H24N4O4/c1-16-3-6-19(7-4-16)32-23-14-22(25-17(2)26-23)27-9-11-28(12-10-27)24(29)18-5-8-20-21(13-18)31-15-30-20/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeySINTWGFCHDHVNJ-UHFFFAOYSA-N
XLogP3.58
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
(3,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035067
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
(2,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035088
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349769
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50946556
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
(5-methyl-1,2-oxazol-3-yl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332554
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121035129) is 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc(C)n2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is SINTWGFCHDHVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-16-3-6-19(7-4-16)32-23-14-22(25-17(2)26-23)27-9-11-28(12-10-27)24(29)18-5-8-20-21(13-18)31-15-30-20/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 432.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121035129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).