tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C13H18IN3O3S — CID 142595115

IUPACtert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(OI)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18IN3O3S/c1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(21-4)16-10(8)20-14/h5-7H2,1-4H3
InChIKeyMNUKYBZMDMENNL-UHFFFAOYSA-N
MW423.28 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 142595115) has the molecular formula C13H18IN3O3S and a molecular weight of 423.28 g/mol. Its IUPAC name is tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID142595115
Molecular FormulaC13H18IN3O3S
Molecular Weight423.28 g/mol
Exact Mass423.01
IUPAC Nametert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(OI)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H18IN3O3S/c1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(21-4)16-10(8)20-14/h5-7H2,1-4H3
InChIKeyMNUKYBZMDMENNL-UHFFFAOYSA-N
XLogP3.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458057
tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 165147962
tert-butyl 2-cyclopropyl-4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599635
tert-butyl 4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599668
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
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-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 142595115) is tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(OI)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is MNUKYBZMDMENNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O3S/c1-13(2,3)19-12(18)17-6-5-8-9(7-17)15-11(21-4)16-10(8)20-14/h5-7H2,1-4H3.
What are the key properties of tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 423.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 142595115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).