3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

C19H22ClFN4O — CID 91786040

IUPAC3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H22ClFN4O/c1-12-22-18(13-8-15(26)9-13)11-19(23-12)25-6-4-24(5-7-25)14-2-3-17(21)16(20)10-14/h2-3,10-11,13,15,26H,4-9H2,1H3
InChIKeyUMXVEZVBCBXHQO-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.14
Rot. Bonds3

About 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91786040) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91786040
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N2CCN(c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H22ClFN4O/c1-12-22-18(13-8-15(26)9-13)11-19(23-12)25-6-4-24(5-7-25)14-2-3-17(21)16(20)10-14/h2-3,10-11,13,15,26H,4-9H2,1H3
InChIKeyUMXVEZVBCBXHQO-UHFFFAOYSA-N
XLogP3.14
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (CID 91786040) is 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(C2CC(O)C2)cc(N2CCN(c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is UMXVEZVBCBXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-12-22-18(13-8-15(26)9-13)11-19(23-12)25-6-4-24(5-7-25)14-2-3-17(21)16(20)10-14/h2-3,10-11,13,15,26H,4-9H2,1H3.
What are the key properties of 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 376.86 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91786040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).