4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

C19H23F3N6OS — CID 122351650

IUPAC4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCCNc1cc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)nc(C)n1
InChIInChI=1S/C19H23F3N6OS/c1-3-23-16-12-17(25-13(2)24-16)27-8-10-28(11-9-27)18(29)26-14-4-6-15(7-5-14)30-19(20,21)22/h4-7,12H,3,8-11H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyQBZZGWLURVPGEU-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.18
Rot. Bonds5

About 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide

4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (PubChem CID 122351650) has the molecular formula C19H23F3N6OS and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
PubChem CID122351650
Molecular FormulaC19H23F3N6OS
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
SMILESCCNc1cc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)nc(C)n1
InChIInChI=1S/C19H23F3N6OS/c1-3-23-16-12-17(25-13(2)24-16)27-8-10-28(11-9-27)18(29)26-14-4-6-15(7-5-14)30-19(20,21)22/h4-7,12H,3,8-11H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyQBZZGWLURVPGEU-UHFFFAOYSA-N
XLogP4.18
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 50944540
4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122333728
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
4-[6-(pyridin-4-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347844
4-[6-(ethylamino)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122350650
4-(2-methylsulfanylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3497239
N-(4-tert-butylphenyl)-4-[6-(ethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122350969
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
tert-butyl 4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]-1,4-diazepane-1-carboxylate
CID 177311853
1-[4-[2-methyl-6-(propylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 80767201
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 122351609

Frequently Asked Questions

What is the IUPAC name of 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide (CID 122351650) is 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is CCNc1cc(N2CCN(C(=O)Nc3ccc(SC(F)(F)F)cc3)CC2)nc(C)n1.
What is the InChIKey of 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QBZZGWLURVPGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6OS/c1-3-23-16-12-17(25-13(2)24-16)27-8-10-28(11-9-27)18(29)26-14-4-6-15(7-5-14)30-19(20,21)22/h4-7,12H,3,8-11H2,1-2H3,(H,26,29)(H,23,24,25).
What are the key properties of 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide?
4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122351650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).