2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride

C15H22Cl2F3N3O — CID 11581847

IUPAC2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
SMILESCC1CNCCc2c(OCCC(F)(F)F)nc(C3CC3)nc21.Cl.Cl
InChIInChI=1S/C15H20F3N3O.2ClH/c1-9-8-19-6-4-11-12(9)20-13(10-2-3-10)21-14(11)22-7-5-15(16,17)18;;/h9-10,19H,2-8H2,1H3;2*1H
InChIKeyBINYSTNJCGNDAQ-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.78
Rot. Bonds4

About 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride

2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride (PubChem CID 11581847) has the molecular formula C15H22Cl2F3N3O and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride.

Molecular Properties

Compound Name2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
PubChem CID11581847
Molecular FormulaC15H22Cl2F3N3O
Molecular Weight388.26 g/mol
Exact Mass387.11
IUPAC Name2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
SMILESCC1CNCCc2c(OCCC(F)(F)F)nc(C3CC3)nc21.Cl.Cl
InChIInChI=1S/C15H20F3N3O.2ClH/c1-9-8-19-6-4-11-12(9)20-13(10-2-3-10)21-14(11)22-7-5-15(16,17)18;;/h9-10,19H,2-8H2,1H3;2*1H
InChIKeyBINYSTNJCGNDAQ-UHFFFAOYSA-N
XLogP3.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The IUPAC name of 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride (CID 11581847) is 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride.
What is the SMILES notation for 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The canonical SMILES for 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride is CC1CNCCc2c(OCCC(F)(F)F)nc(C3CC3)nc21.Cl.Cl.
What is the InChIKey of 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
The InChIKey is BINYSTNJCGNDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.2ClH/c1-9-8-19-6-4-11-12(9)20-13(10-2-3-10)21-14(11)22-7-5-15(16,17)18;;/h9-10,19H,2-8H2,1H3;2*1H.
What are the key properties of 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride?
2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride has a molecular weight of 388.26 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-9-methyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride is sourced from PubChem (CID 11581847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).