1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one

C12H16F3N5O — CID 102887824

IUPAC1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1nc(N2CCCN(C)C(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-16-11-17-8(12(13,14)15)6-9(18-11)20-5-3-4-19(2)10(21)7-20/h6H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyRTUSVBUUIOPNTG-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.21
Rot. Bonds2

About 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one

1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one (PubChem CID 102887824) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
PubChem CID102887824
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
SMILESCNc1nc(N2CCCN(C)C(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-16-11-17-8(12(13,14)15)6-9(18-11)20-5-3-4-19(2)10(21)7-20/h6H,3-5,7H2,1-2H3,(H,16,17,18)
InChIKeyRTUSVBUUIOPNTG-UHFFFAOYSA-N
XLogP1.21
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-2,6-dione
CID 114565375
4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 106773361
4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887789
4-(4-cyclopropylpiperazin-1-yl)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564374
4-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 114567345
4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
CID 106748146
4-(2,6-diaminopyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887852
4-(6-bromo-2-tert-butylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891514
4-(3-ethyl-4-methylpiperazin-1-yl)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114565070
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102846577
4-(3-ethylpyrrolidin-1-yl)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114565756
4-(2-hydrazinylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887980

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one (CID 102887824) is 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one is CNc1nc(N2CCCN(C)C(=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
The InChIKey is RTUSVBUUIOPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-16-11-17-8(12(13,14)15)6-9(18-11)20-5-3-4-19(2)10(21)7-20/h6H,3-5,7H2,1-2H3,(H,16,17,18).
What are the key properties of 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one?
1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one has a molecular weight of 303.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 102887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).