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

C21H27FN4O2 — CID 59312251

IUPACtert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCNc1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-16-17(10-12-26)24-18(25-19(16)23-4)13-14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,24,25)
InChIKeyGGWRKMHCNKQHRY-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.58
Rot. Bonds3

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

tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 59312251) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID59312251
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Nametert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCNc1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-16-17(10-12-26)24-18(25-19(16)23-4)13-14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,24,25)
InChIKeyGGWRKMHCNKQHRY-UHFFFAOYSA-N
XLogP3.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 59312251) is tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CNc1nc(Cc2ccc(F)cc2)nc2c1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is GGWRKMHCNKQHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-21(2,3)28-20(27)26-11-9-16-17(10-12-26)24-18(25-19(16)23-4)13-14-5-7-15(22)8-6-14/h5-8H,9-13H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 59312251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).