[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C20H25N3O3S2 — CID 46543145

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C20H25N3O3S2/c1-12-7-4-5-8-14(12)22-16(24)11-26-20(25)17-13(2)21-18(23-19(17)27-3)15-9-6-10-28-15/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,24)
InChIKeyZMBPFPWMYIMVRG-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.09
Rot. Bonds6

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 46543145) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID46543145
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C20H25N3O3S2/c1-12-7-4-5-8-14(12)22-16(24)11-26-20(25)17-13(2)21-18(23-19(17)27-3)15-9-6-10-28-15/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,24)
InChIKeyZMBPFPWMYIMVRG-UHFFFAOYSA-N
XLogP4.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate with MolForge

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543137
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825196
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649414
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649411
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456763
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724477
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271897

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 46543145) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)NC1CCCCC1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is ZMBPFPWMYIMVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-12-7-4-5-8-14(12)22-16(24)11-26-20(25)17-13(2)21-18(23-19(17)27-3)15-9-6-10-28-15/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,24).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 419.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 46543145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).