[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C23H26N4OS — CID 3495221

IUPAC[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C23H26N4OS/c1-16-6-8-19(9-7-16)15-20-17(2)24-18(3)25-22(20)26-10-12-27(13-11-26)23(28)21-5-4-14-29-21/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWUKQDKJEEBKBNX-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.02
Rot. Bonds4

About [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 3495221) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID3495221
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C23H26N4OS/c1-16-6-8-19(9-7-16)15-20-17(2)24-18(3)25-22(20)26-10-12-27(13-11-26)23(28)21-5-4-14-29-21/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWUKQDKJEEBKBNX-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Methyl-2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-quinoline-3-carbonitrile
CID 24747069
Biphenyl-4-yl(4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 10202847
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 69599704
[4-(2-Ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](phenyl)methanone
CID 1460634
1-{4-[2-(Thiophen-2-yl)quinazolin-4-yl]piperazin-1-yl}ethan-1-one
CID 2469159
[4-(4-Methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708989
[4-(5-Methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708990
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
CID 122180330
[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 145981746
(4-Methylphenyl)[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazino]methanone
CID 2808482
2-(4,6-Dimethylpyrimidin-2-yl)-5-[(3-phenylthiophen-2-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole
CID 52917963
[6-(4,6-Dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52919180

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 3495221) is [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WUKQDKJEEBKBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-16-6-8-19(9-7-16)15-20-17(2)24-18(3)25-22(20)26-10-12-27(13-11-26)23(28)21-5-4-14-29-21/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 406.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3495221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).