2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C23H24N4O2S — CID 2810017

IUPAC2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H24N4O2S/c1-29-20-9-7-18(8-10-20)21-11-12-24-23(25-21)30-17-22(28)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3
InChIKeyBNWZMXWDFBBYTM-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2810017) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2810017
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H24N4O2S/c1-29-20-9-7-18(8-10-20)21-11-12-24-23(25-21)30-17-22(28)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3
InChIKeyBNWZMXWDFBBYTM-UHFFFAOYSA-N
XLogP3.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
1-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 4193530
2-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798480
(S)-2-[2-(4-Methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-yl-3H-pyrimidin-4-one
CID 57798603
2-[4-(4-Ethoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71585718
(3R)-6-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
CID 162676330
4-(4-Methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 2810255
2-(4,5-bis(4-methoxyphenyl)-1-(pyridin-2-yl)-1H-imidazol-2-ylthio)acetic acid
CID 431161
2-[[4-(4-Methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)ethanone
CID 652943
N-benzyl-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-methylacetamide
CID 1166030
4-(2,2-Dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine
CID 2821233
2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 3144651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 2810017) is 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(-c2ccnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BNWZMXWDFBBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-29-20-9-7-18(8-10-20)21-11-12-24-23(25-21)30-17-22(28)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h2-12H,13-17H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 420.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2810017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).