2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C15H20F3N3O — CID 11709448

IUPAC2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCN1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1
InChIInChI=1S/C15H20F3N3O/c1-21-7-4-11-12(5-8-21)19-13(10-2-3-10)20-14(11)22-9-6-15(16,17)18/h10H,2-9H2,1H3
InChIKeyHCGMBLPOFUUPLE-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.72
Rot. Bonds4

About 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 11709448) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID11709448
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCN1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1
InChIInChI=1S/C15H20F3N3O/c1-21-7-4-11-12(5-8-21)19-13(10-2-3-10)20-14(11)22-9-6-15(16,17)18/h10H,2-9H2,1H3
InChIKeyHCGMBLPOFUUPLE-UHFFFAOYSA-N
XLogP2.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 11709448) is 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CN1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1.
What is the InChIKey of 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is HCGMBLPOFUUPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-21-7-4-11-12(5-8-21)19-13(10-2-3-10)20-14(11)22-9-6-15(16,17)18/h10H,2-9H2,1H3.
What are the key properties of 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 315.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 11709448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).