tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

C14H22N4O2S — CID 162458057

IUPACtert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)18-7-5-6-9-10(8-18)16-12(21-4)17-11(9)15/h5-8H2,1-4H3,(H2,15,16,17)
InChIKeyMUMQGILMDWKKQF-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.46
Rot. Bonds1

About tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (PubChem CID 162458057) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
PubChem CID162458057
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)18-7-5-6-9-10(8-18)16-12(21-4)17-11(9)15/h5-8H2,1-4H3,(H2,15,16,17)
InChIKeyMUMQGILMDWKKQF-UHFFFAOYSA-N
XLogP2.46
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142595115
tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 165147962
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-chloro-4-[(2S)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 174224076
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate
CID 156777105
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (CID 162458057) is tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is CSc1nc(N)c2c(n1)CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The InChIKey is MUMQGILMDWKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)18-7-5-6-9-10(8-18)16-12(21-4)17-11(9)15/h5-8H2,1-4H3,(H2,15,16,17).
What are the key properties of tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is sourced from PubChem (CID 162458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).