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

C19H26F3N3O3 — CID 11711079

IUPACtert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(26)25-9-6-13-14(7-10-25)23-15(12-4-5-12)24-16(13)27-11-8-19(20,21)22/h12H,4-11H2,1-3H3
InChIKeyPMBDDXXZVLRZAG-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.02
Rot. Bonds4

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

tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 11711079) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID11711079
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1
InChIInChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(26)25-9-6-13-14(7-10-25)23-15(12-4-5-12)24-16(13)27-11-8-19(20,21)22/h12H,4-11H2,1-3H3
InChIKeyPMBDDXXZVLRZAG-UHFFFAOYSA-N
XLogP4.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 11711079) is tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3CC3)nc(OCCC(F)(F)F)c2CC1.
What is the InChIKey of tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is PMBDDXXZVLRZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-18(2,3)28-17(26)25-9-6-13-14(7-10-25)23-15(12-4-5-12)24-16(13)27-11-8-19(20,21)22/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 11711079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).