2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

C14H19ClF2N4 — CID 87561091

IUPAC2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(F)(F)CN(C2CCCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H19ClF2N4/c1-20-8-14(16,17)9-21(10-5-3-2-4-6-10)12-11(20)7-18-13(15)19-12/h7,10H,2-6,8-9H2,1H3
InChIKeyYILYRYHNAMYRSW-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.35
Rot. Bonds1

About 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (PubChem CID 87561091) has the molecular formula C14H19ClF2N4 and a molecular weight of 316.78 g/mol. Its IUPAC name is 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
PubChem CID87561091
Molecular FormulaC14H19ClF2N4
Molecular Weight316.78 g/mol
Exact Mass316.13
IUPAC Name2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(F)(F)CN(C2CCCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C14H19ClF2N4/c1-20-8-14(16,17)9-21(10-5-3-2-4-6-10)12-11(20)7-18-13(15)19-12/h7,10H,2-6,8-9H2,1H3
InChIKeyYILYRYHNAMYRSW-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The IUPAC name of 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (CID 87561091) is 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.
What is the SMILES notation for 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The canonical SMILES for 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is CN1CC(F)(F)CN(C2CCCCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The InChIKey is YILYRYHNAMYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N4/c1-20-8-14(16,17)9-21(10-5-3-2-4-6-10)12-11(20)7-18-13(15)19-12/h7,10H,2-6,8-9H2,1H3.
What are the key properties of 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine has a molecular weight of 316.78 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclohexyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is sourced from PubChem (CID 87561091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).