tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate

C24H32N4O3S — CID 156835066

IUPACtert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCSC1=NC2=C(CCN(C(=O)OC(C)(C)C)CC2)C(Oc2c(C)cc(C#N)cc2C)N1C
InChIInChI=1S/C24H32N4O3S/c1-15-12-17(14-25)13-16(2)20(15)30-21-18-8-10-28(23(29)31-24(3,4)5)11-9-19(18)26-22(32-7)27(21)6/h12-13,21H,8-11H2,1-7H3
InChIKeyAZZZTDJWYIEROM-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 156835066) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID156835066
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Nametert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCSC1=NC2=C(CCN(C(=O)OC(C)(C)C)CC2)C(Oc2c(C)cc(C#N)cc2C)N1C
InChIInChI=1S/C24H32N4O3S/c1-15-12-17(14-25)13-16(2)20(15)30-21-18-8-10-28(23(29)31-24(3,4)5)11-9-19(18)26-22(32-7)27(21)6/h12-13,21H,8-11H2,1-7H3
InChIKeyAZZZTDJWYIEROM-UHFFFAOYSA-N
XLogP4.83
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[6-(6-cyano-8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 168743375
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-[[(8S)-2-(4-cyano-2-methylindol-1-yl)-4-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-8-yl]oxymethyl]azetidine-1-carboxylate
CID 167452286
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate (CID 156835066) is tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate is CSC1=NC2=C(CCN(C(=O)OC(C)(C)C)CC2)C(Oc2c(C)cc(C#N)cc2C)N1C.
What is the InChIKey of tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is AZZZTDJWYIEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-15-12-17(14-25)13-16(2)20(15)30-21-18-8-10-28(23(29)31-24(3,4)5)11-9-19(18)26-22(32-7)27(21)6/h12-13,21H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-2,6-dimethylphenoxy)-3-methyl-2-methylsulfanyl-5,6,8,9-tetrahydro-4H-pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 156835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).