1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C22H29FN4O — CID 4611432

IUPAC1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H29FN4O/c1-15-19(14-17-7-6-8-18(23)13-17)20(25-16(2)24-15)26-9-11-27(12-10-26)21(28)22(3,4)5/h6-8,13H,9-12,14H2,1-5H3
InChIKeyYCMQGMMCRVXLRP-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.52
Rot. Bonds3

About 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 4611432) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID4611432
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)C)CC2)n1
InChIInChI=1S/C22H29FN4O/c1-15-19(14-17-7-6-8-18(23)13-17)20(25-16(2)24-15)26-9-11-27(12-10-26)21(28)22(3,4)5/h6-8,13H,9-12,14H2,1-5H3
InChIKeyYCMQGMMCRVXLRP-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 4611432) is 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)C)CC2)n1.
What is the InChIKey of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YCMQGMMCRVXLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-15-19(14-17-7-6-8-18(23)13-17)20(25-16(2)24-15)26-9-11-27(12-10-26)21(28)22(3,4)5/h6-8,13H,9-12,14H2,1-5H3.
What are the key properties of 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 384.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 4611432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).