tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C21H26F2N4O2 — CID 59312365

IUPACtert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCNc1nc(C(F)(F)c2ccccc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26F2N4O2/c1-20(2,3)29-19(28)27-12-10-15-16(11-13-27)25-18(26-17(15)24-4)21(22,23)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,24,25,26)
InChIKeyHVZCRIQOANSQNT-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 59312365) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID59312365
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCNc1nc(C(F)(F)c2ccccc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26F2N4O2/c1-20(2,3)29-19(28)27-12-10-15-16(11-13-27)25-18(26-17(15)24-4)21(22,23)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,24,25,26)
InChIKeyHVZCRIQOANSQNT-UHFFFAOYSA-N
XLogP3.99
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 3-oxo-2-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67269055
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 67979323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 59312365) is tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CNc1nc(C(F)(F)c2ccccc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is HVZCRIQOANSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-20(2,3)29-19(28)27-12-10-15-16(11-13-27)25-18(26-17(15)24-4)21(22,23)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 59312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).