[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C27H32N4OS — CID 91633125

IUPAC[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cc(C)ccc1C
InChIInChI=1S/C27H32N4OS/c1-4-23-22(17-21-16-18(2)7-8-19(21)3)26(29-25(28-23)20-9-10-20)30-11-13-31(14-12-30)27(32)24-6-5-15-33-24/h5-8,15-16,20H,4,9-14,17H2,1-3H3
InChIKeyDPTDXULQTPCOSY-UHFFFAOYSA-N
MW460.65 g/mol
LogP5.15
Rot. Bonds6

About [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 91633125) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID91633125
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCCc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cc(C)ccc1C
InChIInChI=1S/C27H32N4OS/c1-4-23-22(17-21-16-18(2)7-8-19(21)3)26(29-25(28-23)20-9-10-20)30-11-13-31(14-12-30)27(32)24-6-5-15-33-24/h5-8,15-16,20H,4,9-14,17H2,1-3H3
InChIKeyDPTDXULQTPCOSY-UHFFFAOYSA-N
XLogP5.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283151
4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 91633161
[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287115
[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83286321
1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83279967
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
(2,4-dimethylphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 31826968
[4-(3,5-dimethyl-1H-indol-2-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 84580370
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
4-[5-[(2,5-dimethylphenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83282344
2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile
CID 42811036
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 91633125) is [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CCc1nc(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cc(C)ccc1C.
What is the InChIKey of [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DPTDXULQTPCOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c1-4-23-22(17-21-16-18(2)7-8-19(21)3)26(29-25(28-23)20-9-10-20)30-11-13-31(14-12-30)27(32)24-6-5-15-33-24/h5-8,15-16,20H,4,9-14,17H2,1-3H3.
What are the key properties of [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 460.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91633125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).