1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

C25H27ClN4O2 — CID 93297046

IUPAC1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)[C@H](C)C3)ncn2)c1
InChIInChI=1S/C25H27ClN4O2/c1-18-8-10-21(26)22(14-18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-9-20-6-4-3-5-7-20/h3-8,10,14-15,17,19H,9,11-13,16H2,1-2H3/t19-/m1/s1
InChIKeyITTOLMIXQKQDQD-LJQANCHMSA-N
MW450.97 g/mol
LogP4.90
Rot. Bonds6

About 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one

1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 93297046) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
PubChem CID93297046
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)[C@H](C)C3)ncn2)c1
InChIInChI=1S/C25H27ClN4O2/c1-18-8-10-21(26)22(14-18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-9-20-6-4-3-5-7-20/h3-8,10,14-15,17,19H,9,11-13,16H2,1-2H3/t19-/m1/s1
InChIKeyITTOLMIXQKQDQD-LJQANCHMSA-N
XLogP4.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (CID 93297046) is 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)[C@H](C)C3)ncn2)c1.
What is the InChIKey of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is ITTOLMIXQKQDQD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-18-8-10-21(26)22(14-18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-9-20-6-4-3-5-7-20/h3-8,10,14-15,17,19H,9,11-13,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one?
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 450.97 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 93297046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).