2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine

C21H22ClF3N4 — CID 163584384

IUPAC2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine
SMILESCC1C=NN2C(=CC1)N=C(Cl)C(c1c(F)cc(F)cc1F)=C2N1CCC(C)CC1
InChIInChI=1S/C21H22ClF3N4/c1-12-5-7-28(8-6-12)21-19(18-15(24)9-14(23)10-16(18)25)20(22)27-17-4-3-13(2)11-26-29(17)21/h4,9-13H,3,5-8H2,1-2H3
InChIKeyGKGJIIWRIMNWJR-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.32
Rot. Bonds2

About 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine

2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine (PubChem CID 163584384) has the molecular formula C21H22ClF3N4 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine.

Molecular Properties

Compound Name2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine
PubChem CID163584384
Molecular FormulaC21H22ClF3N4
Molecular Weight422.88 g/mol
Exact Mass422.15
IUPAC Name2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine
SMILESCC1C=NN2C(=CC1)N=C(Cl)C(c1c(F)cc(F)cc1F)=C2N1CCC(C)CC1
InChIInChI=1S/C21H22ClF3N4/c1-12-5-7-28(8-6-12)21-19(18-15(24)9-14(23)10-16(18)25)20(22)27-17-4-3-13(2)11-26-29(17)21/h4,9-13H,3,5-8H2,1-2H3
InChIKeyGKGJIIWRIMNWJR-UHFFFAOYSA-N
XLogP5.32
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine 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-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine?
The IUPAC name of 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine (CID 163584384) is 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine.
What is the SMILES notation for 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine?
The canonical SMILES for 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine is CC1C=NN2C(=CC1)N=C(Cl)C(c1c(F)cc(F)cc1F)=C2N1CCC(C)CC1.
What is the InChIKey of 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine?
The InChIKey is GKGJIIWRIMNWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4/c1-12-5-7-28(8-6-12)21-19(18-15(24)9-14(23)10-16(18)25)20(22)27-17-4-3-13(2)11-26-29(17)21/h4,9-13H,3,5-8H2,1-2H3.
What are the key properties of 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine?
2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine has a molecular weight of 422.88 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methyl-4-(4-methylpiperidin-1-yl)-3-(2,4,6-trifluorophenyl)-8,9-dihydropyrimido[1,2-b]diazepine is sourced from PubChem (CID 163584384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).