(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C22H19ClF2N4O2 — CID 93296822

IUPAC(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N4O2/c1-14-12-28(7-8-29(14)22(30)15-3-2-4-16(23)9-15)20-11-21(27-13-26-20)31-17-5-6-18(24)19(25)10-17/h2-6,9-11,13-14H,7-8,12H2,1H3/t14-/m1/s1
InChIKeyTUQSNLMKONXHAQ-CQSZACIVSA-N
MW444.87 g/mol
LogP4.55
Rot. Bonds4

About (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 93296822) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID93296822
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N4O2/c1-14-12-28(7-8-29(14)22(30)15-3-2-4-16(23)9-15)20-11-21(27-13-26-20)31-17-5-6-18(24)19(25)10-17/h2-6,9-11,13-14H,7-8,12H2,1H3/t14-/m1/s1
InChIKeyTUQSNLMKONXHAQ-CQSZACIVSA-N
XLogP4.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83286902
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 83286952
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93296691

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 93296822) is (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is C[C@@H]1CN(c2cc(Oc3ccc(F)c(F)c3)ncn2)CCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is TUQSNLMKONXHAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-14-12-28(7-8-29(14)22(30)15-3-2-4-16(23)9-15)20-11-21(27-13-26-20)31-17-5-6-18(24)19(25)10-17/h2-6,9-11,13-14H,7-8,12H2,1H3/t14-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 444.87 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93296822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).