1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone

C18H21FN4O — CID 31536907

IUPAC1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(F)c1
InChIInChI=1S/C18H21FN4O/c1-12-10-13(2)21-18(20-12)23-8-6-22(7-9-23)17-5-4-15(14(3)24)11-16(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQXSPNWQADUJXDA-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.76
Rot. Bonds3

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

1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 31536907) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID31536907
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(F)c1
InChIInChI=1S/C18H21FN4O/c1-12-10-13(2)21-18(20-12)23-8-6-22(7-9-23)17-5-4-15(14(3)24)11-16(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQXSPNWQADUJXDA-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 49867423
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-one
CID 11537800
1-(4-{8-[butyl(ethyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-4-yl}-3-methylphenyl)ethan-1-one
CID 24768344
1-(4-{4-[Butyl(ethyl)amino]-2-methyl-5,6,7,8-tetrahydropteridin-8-yl}-3-methylphenyl)ethan-1-one
CID 24768346
1-[4-[(2,4-Diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]phenyl]ethanone
CID 457770
1-[4-[(2,4-Diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]phenyl]-2,2,2-trifluoro-ethanone
CID 457772
1-{4-[(4,6-Dimethyl-pyrimidin-2-yl)-ethyl-amino]-3-methylsulfanyl-phenyl}-ethanone
CID 10686834
N-(4-acetylphenyl)-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347036
1-[4-[4-[2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]quinoline-2,4-dione
CID 44407433
3-(4-(Piperidin-1-yl)benzoylamino)-5-(6-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one
CID 52936532
1-[4-[(2,4-Diaminopyrido[3,2-d]pyrimidin-6-yl)methylamino]phenyl]ethanone
CID 457768

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone (CID 31536907) is 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is QXSPNWQADUJXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-10-13(2)21-18(20-12)23-8-6-22(7-9-23)17-5-4-15(14(3)24)11-16(17)19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 328.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 31536907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).