1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

C24H32ClFN4O2 — CID 83281225

IUPAC1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1C)CC(C)(C)C
InChIInChI=1S/C24H32ClFN4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-20(26)19(25)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3
InChIKeyOJHWMJRZFRYOOT-UHFFFAOYSA-N
MW463.00 g/mol
LogP5.56
Rot. Bonds6

About 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 83281225) has the molecular formula C24H32ClFN4O2 and a molecular weight of 463.00 g/mol. Its IUPAC name is 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID83281225
Molecular FormulaC24H32ClFN4O2
Molecular Weight463.00 g/mol
Exact Mass462.22
IUPAC Name1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1C)CC(C)(C)C
InChIInChI=1S/C24H32ClFN4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-20(26)19(25)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3
InChIKeyOJHWMJRZFRYOOT-UHFFFAOYSA-N
XLogP5.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 83281225) is 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1C)CC(C)(C)C.
What is the InChIKey of 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is OJHWMJRZFRYOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClFN4O2/c1-16(13-24(3,4)5)10-23(31)30-9-8-29(14-17(30)2)21-12-22(28-15-27-21)32-18-6-7-20(26)19(25)11-18/h6-7,11-12,15-17H,8-10,13-14H2,1-5H3.
What are the key properties of 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 463.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 83281225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).