1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

C24H23FN4O3 — CID 42802685

IUPAC1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C24H23FN4O3/c1-15-16(2)26-22(17-4-3-5-19(25)12-17)27-23(15)28-8-10-29(11-9-28)24(30)18-6-7-20-21(13-18)32-14-31-20/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyDTDZIXWATHDPAK-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.59
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802685) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802685
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C24H23FN4O3/c1-15-16(2)26-22(17-4-3-5-19(25)12-17)27-23(15)28-8-10-29(11-9-28)24(30)18-6-7-20-21(13-18)32-14-31-20/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyDTDZIXWATHDPAK-UHFFFAOYSA-N
XLogP3.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 133319218
(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122424
[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 133316654
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
[4-[5-ethyl-6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42802540
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42731173
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802674
(4-butylphenyl)-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802412
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802685) is 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is DTDZIXWATHDPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15-16(2)26-22(17-4-3-5-19(25)12-17)27-23(15)28-8-10-29(11-9-28)24(30)18-6-7-20-21(13-18)32-14-31-20/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 434.47 g/mol, XLogP of 3.59, 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-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).