tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C19H22N6O3S — CID 165147962

IUPACtert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(On3nnc4ccccc43)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22N6O3S/c1-19(2,3)27-18(26)24-10-9-12-14(11-24)20-17(29-4)21-16(12)28-25-15-8-6-5-7-13(15)22-23-25/h5-8H,9-11H2,1-4H3
InChIKeySVMAJBYGGLEZNE-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 165147962) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID165147962
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Nametert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(On3nnc4ccccc43)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22N6O3S/c1-19(2,3)27-18(26)24-10-9-12-14(11-24)20-17(29-4)21-16(12)28-25-15-8-6-5-7-13(15)22-23-25/h5-8H,9-11H2,1-4H3
InChIKeySVMAJBYGGLEZNE-UHFFFAOYSA-N
XLogP3.08
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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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-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458057
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-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
[4-(benzotriazol-1-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 90407553
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-cyclopropyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599635
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146409424
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 165147962) is tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(On3nnc4ccccc43)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is SVMAJBYGGLEZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-19(2,3)27-18(26)24-10-9-12-14(11-24)20-17(29-4)21-16(12)28-25-15-8-6-5-7-13(15)22-23-25/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 165147962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).