N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

C14H19F3N6O2S — CID 122328867

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn2)c1C
InChIInChI=1S/C14H19F3N6O2S/c1-10-11(2)23(9-21-10)13-7-12(19-8-20-13)18-4-5-22-26(24,25)6-3-14(15,16)17/h7-9,22H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyIDHFVMKABQCTKJ-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.56
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 122328867) has the molecular formula C14H19F3N6O2S and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID122328867
Molecular FormulaC14H19F3N6O2S
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn2)c1C
InChIInChI=1S/C14H19F3N6O2S/c1-10-11(2)23(9-21-10)13-7-12(19-8-20-13)18-4-5-22-26(24,25)6-3-14(15,16)17/h7-9,22H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyIDHFVMKABQCTKJ-UHFFFAOYSA-N
XLogP1.56
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(methylsulfonyl)piperazin-1-yl)pyrimidine
CID 56919998
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 56922508
4-(4,5-dimethyl-1H-imidazol-1-yl)-6-(4-(ethylsulfonyl)piperazin-1-yl)-2-methylpyrimidine
CID 70703344
4-(4,5-dimethyl-1H-imidazol-1-yl)-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 70703463
4-(4,5-dimethyl-1H-imidazol-1-yl)-2-methyl-6-(4-(methylsulfonyl)piperazin-1-yl)pyrimidine
CID 70704064
6-(4,5-dimethylimidazol-1-yl)-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773486
6-(4,5-dimethylimidazol-1-yl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773487
6-(4,5-dimethylimidazol-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773488
6-(4,5-Dimethylimidazol-1-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773489
3,3,3-trifluoro-N-(2-(2-(pyrazin-2-yl)-1H-imidazol-1-yl)ethyl)propane-1-sulfonamide
CID 122243782
3,3,3-trifluoro-N-(2-((6-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl)amino)ethyl)propane-1-sulfonamide
CID 122291013

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 122328867) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1ncn(-c2cc(NCCNS(=O)(=O)CCC(F)(F)F)ncn2)c1C.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is IDHFVMKABQCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O2S/c1-10-11(2)23(9-21-10)13-7-12(19-8-20-13)18-4-5-22-26(24,25)6-3-14(15,16)17/h7-9,22H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 122328867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).