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

C13H17ClF2N4 — CID 87560308

IUPAC2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(F)(F)CN(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H17ClF2N4/c1-19-7-13(15,16)8-20(9-4-2-3-5-9)11-10(19)6-17-12(14)18-11/h6,9H,2-5,7-8H2,1H3
InChIKeyMIHHJJMKNHCZRX-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.96
Rot. Bonds1

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

2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (PubChem CID 87560308) has the molecular formula C13H17ClF2N4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
PubChem CID87560308
Molecular FormulaC13H17ClF2N4
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(F)(F)CN(C2CCCC2)c2nc(Cl)ncc21
InChIInChI=1S/C13H17ClF2N4/c1-19-7-13(15,16)8-20(9-4-2-3-5-9)11-10(19)6-17-12(14)18-11/h6,9H,2-5,7-8H2,1H3
InChIKeyMIHHJJMKNHCZRX-UHFFFAOYSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The IUPAC name of 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (CID 87560308) is 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.
What is the SMILES notation for 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The canonical SMILES for 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is CN1CC(F)(F)CN(C2CCCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The InChIKey is MIHHJJMKNHCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N4/c1-19-7-13(15,16)8-20(9-4-2-3-5-9)11-10(19)6-17-12(14)18-11/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine has a molecular weight of 302.76 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is sourced from PubChem (CID 87560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).