2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

C19H21F3N6O — CID 59868119

IUPAC2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1CCC(N(C)c2ncc3c(n2)Nc2ccc(C(F)(F)F)cc2NC3=O)CC1
InChIInChI=1S/C19H21F3N6O/c1-27-7-5-12(6-8-27)28(2)18-23-10-13-16(26-18)24-14-4-3-11(19(20,21)22)9-15(14)25-17(13)29/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,29)(H,23,24,26)
InChIKeyKFBHCHASJSHQFA-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.34
Rot. Bonds2

About 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one

2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (PubChem CID 59868119) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
PubChem CID59868119
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one
SMILESCN1CCC(N(C)c2ncc3c(n2)Nc2ccc(C(F)(F)F)cc2NC3=O)CC1
InChIInChI=1S/C19H21F3N6O/c1-27-7-5-12(6-8-27)28(2)18-23-10-13-16(26-18)24-14-4-3-11(19(20,21)22)9-15(14)25-17(13)29/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,29)(H,23,24,26)
InChIKeyKFBHCHASJSHQFA-UHFFFAOYSA-N
XLogP3.34
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The IUPAC name of 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one (CID 59868119) is 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one.
What is the SMILES notation for 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The canonical SMILES for 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is CN1CCC(N(C)c2ncc3c(n2)Nc2ccc(C(F)(F)F)cc2NC3=O)CC1.
What is the InChIKey of 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
The InChIKey is KFBHCHASJSHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-27-7-5-12(6-8-27)28(2)18-23-10-13-16(26-18)24-14-4-3-11(19(20,21)22)9-15(14)25-17(13)29/h3-4,9-10,12H,5-8H2,1-2H3,(H,25,29)(H,23,24,26).
What are the key properties of 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one?
2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one has a molecular weight of 406.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylpiperidin-4-yl)amino]-8-(trifluoromethyl)-6,11-dihydropyrimido[4,5-b][1,5]benzodiazepin-5-one is sourced from PubChem (CID 59868119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).