2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

C15H21ClF2N4 — CID 87561171

IUPAC2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(C)(C)CN(C2CCC(F)(F)C2)c2nc(Cl)ncc21
InChIInChI=1S/C15H21ClF2N4/c1-14(2)8-21(3)11-7-19-13(16)20-12(11)22(9-14)10-4-5-15(17,18)6-10/h7,10H,4-6,8-9H2,1-3H3
InChIKeyVWHZKQPYUFMAQM-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.60
Rot. Bonds1

About 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (PubChem CID 87561171) has the molecular formula C15H21ClF2N4 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
PubChem CID87561171
Molecular FormulaC15H21ClF2N4
Molecular Weight330.81 g/mol
Exact Mass330.14
IUPAC Name2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine
SMILESCN1CC(C)(C)CN(C2CCC(F)(F)C2)c2nc(Cl)ncc21
InChIInChI=1S/C15H21ClF2N4/c1-14(2)8-21(3)11-7-19-13(16)20-12(11)22(9-14)10-4-5-15(17,18)6-10/h7,10H,4-6,8-9H2,1-3H3
InChIKeyVWHZKQPYUFMAQM-UHFFFAOYSA-N
XLogP3.60
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The IUPAC name of 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine (CID 87561171) is 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine.
What is the SMILES notation for 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The canonical SMILES for 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is CN1CC(C)(C)CN(C2CCC(F)(F)C2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
The InChIKey is VWHZKQPYUFMAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF2N4/c1-14(2)8-21(3)11-7-19-13(16)20-12(11)22(9-14)10-4-5-15(17,18)6-10/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine?
2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine has a molecular weight of 330.81 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(3,3-difluorocyclopentyl)-5,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine is sourced from PubChem (CID 87561171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).