[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C26H32N4OS — CID 83287115

IUPAC[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C26H32N4OS/c1-5-22-21(17-20-9-6-8-19(4)16-20)25(28-24(27-22)18(2)3)29-11-13-30(14-12-29)26(31)23-10-7-15-32-23/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyDJWZEVCXSLISAP-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.09
Rot. Bonds6

About [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 83287115) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID83287115
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C26H32N4OS/c1-5-22-21(17-20-9-6-8-19(4)16-20)25(28-24(27-22)18(2)3)29-11-13-30(14-12-29)26(31)23-10-7-15-32-23/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyDJWZEVCXSLISAP-UHFFFAOYSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83287112
[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 91633125
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
[4-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466547
(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287131
1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 42844428
N-ethyl-4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 83282334
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 91633224
cyclopropyl-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280422
1-[4-[6-ethyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83282880
[4-[2-butan-2-yl-6-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-cyclobutylmethanone
CID 83280990

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 83287115) is [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CCc1nc(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(C)c1.
What is the InChIKey of [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DJWZEVCXSLISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-5-22-21(17-20-9-6-8-19(4)16-20)25(28-24(27-22)18(2)3)29-11-13-30(14-12-29)26(31)23-10-7-15-32-23/h6-10,15-16,18H,5,11-14,17H2,1-4H3.
What are the key properties of [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 448.64 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 83287115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).