1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone

C24H26N4O3S — CID 93340856

IUPAC1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(Oc2cc(N3CCN(C(=O)CSc4ccccc4)[C@H](C)C3)ncn2)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-15-27(12-13-28(18)24(29)16-32-21-6-4-3-5-7-21)22-14-23(26-17-25-22)31-20-10-8-19(30-2)9-11-20/h3-11,14,17-18H,12-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyWOKFAUOTVYTCLB-GOSISDBHSA-N
MW450.56 g/mol
LogP4.11
Rot. Bonds7

About 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone

1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 93340856) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID93340856
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(Oc2cc(N3CCN(C(=O)CSc4ccccc4)[C@H](C)C3)ncn2)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-15-27(12-13-28(18)24(29)16-32-21-6-4-3-5-7-21)22-14-23(26-17-25-22)31-20-10-8-19(30-2)9-11-20/h3-11,14,17-18H,12-13,15-16H2,1-2H3/t18-/m1/s1
InChIKeyWOKFAUOTVYTCLB-GOSISDBHSA-N
XLogP4.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340857
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93340767
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83287924
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone (CID 93340856) is 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone is COc1ccc(Oc2cc(N3CCN(C(=O)CSc4ccccc4)[C@H](C)C3)ncn2)cc1.
What is the InChIKey of 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is WOKFAUOTVYTCLB-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18-15-27(12-13-28(18)24(29)16-32-21-6-4-3-5-7-21)22-14-23(26-17-25-22)31-20-10-8-19(30-2)9-11-20/h3-11,14,17-18H,12-13,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone?
1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 450.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 93340856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).