8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C14H16F3N5 — CID 56888386

IUPAC8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1nc(C(F)(F)F)nc(N2CCCn3cncc3C2)c1C
InChIInChI=1S/C14H16F3N5/c1-9-10(2)19-13(14(15,16)17)20-12(9)21-4-3-5-22-8-18-6-11(22)7-21/h6,8H,3-5,7H2,1-2H3
InChIKeyURUPUCJWENZEMF-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.72
Rot. Bonds1

About 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 56888386) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID56888386
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC Name8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1nc(C(F)(F)F)nc(N2CCCn3cncc3C2)c1C
InChIInChI=1S/C14H16F3N5/c1-9-10(2)19-13(14(15,16)17)20-12(9)21-4-3-5-22-8-18-6-11(22)7-21/h6,8H,3-5,7H2,1-2H3
InChIKeyURUPUCJWENZEMF-UHFFFAOYSA-N
XLogP2.72
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,2,5,6-tetramethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-4-amine
CID 72838340
N~4~-[(1-ethyl-1H-imidazol-2-yl)methyl]-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine
CID 50958463
1-[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97466934
N-[2-(1H-imidazol-1-yl)ethyl]-N,6-dimethyl-2-propylpyrimidin-4-amine
CID 129625018
6-(difluoromethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-amine
CID 138030384
5-(1-Chlorovinyl)-4-imidazol-1-yl-2-methyl-6-trifluoromethyl-pyrimidine
CID 12151218
5-Ethynyl-4-imidazol-1-yl-2-methyl-6-trifluoromethylpyrimidine
CID 12151219
2-(fluoromethyl)-5,6-dimethyl-N-[3-(2-nitrosoimidazol-1-yl)propyl]pyrimidin-4-amine
CID 89133457
2-(2-Imidazol-1-ylethyl)-6-(trifluoromethyl)pyrimidine-4,5-diamine
CID 90462316
2-Propan-2-yl-7-(trifluoromethyl)imidazo[1,2-c]pyrimidine
CID 126580825
5-(4-Chloro-1-ethylimidazol-2-yl)-4-(trifluoromethyl)pyrimidine
CID 135187224
5-(1-Cyclopropylimidazol-2-yl)-4-(difluoromethyl)pyrimidine
CID 135187410

Frequently Asked Questions

What is the IUPAC name of 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 56888386) is 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is Cc1nc(C(F)(F)F)nc(N2CCCn3cncc3C2)c1C.
What is the InChIKey of 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is URUPUCJWENZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5/c1-9-10(2)19-13(14(15,16)17)20-12(9)21-4-3-5-22-8-18-6-11(22)7-21/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 311.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56888386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).