(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one

C23H30ClFN4O2 — CID 93296768

IUPAC(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2cc(Oc3ccc(F)cc3Cl)ncn2)C[C@@H]1C
InChIInChI=1S/C23H30ClFN4O2/c1-4-6-7-17(5-2)23(30)29-11-10-28(14-16(29)3)21-13-22(27-15-26-21)31-20-9-8-18(25)12-19(20)24/h8-9,12-13,15-17H,4-7,10-11,14H2,1-3H3/t16-,17?/m0/s1
InChIKeyKYLIETCCYAUOQG-BHWOMJMDSA-N
MW448.97 g/mol
LogP5.31
Rot. Bonds8

About (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one

(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one (PubChem CID 93296768) has the molecular formula C23H30ClFN4O2 and a molecular weight of 448.97 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
PubChem CID93296768
Molecular FormulaC23H30ClFN4O2
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC Name(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCN(c2cc(Oc3ccc(F)cc3Cl)ncn2)C[C@@H]1C
InChIInChI=1S/C23H30ClFN4O2/c1-4-6-7-17(5-2)23(30)29-11-10-28(14-16(29)3)21-13-22(27-15-26-21)31-20-9-8-18(25)12-19(20)24/h8-9,12-13,15-17H,4-7,10-11,14H2,1-3H3/t16-,17?/m0/s1
InChIKeyKYLIETCCYAUOQG-BHWOMJMDSA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one (CID 93296768) is (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCN(c2cc(Oc3ccc(F)cc3Cl)ncn2)C[C@@H]1C.
What is the InChIKey of (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one?
The InChIKey is KYLIETCCYAUOQG-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H30ClFN4O2/c1-4-6-7-17(5-2)23(30)29-11-10-28(14-16(29)3)21-13-22(27-15-26-21)31-20-9-8-18(25)12-19(20)24/h8-9,12-13,15-17H,4-7,10-11,14H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one?
(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one has a molecular weight of 448.97 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 93296768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).