ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate

C18H28N4O5S — CID 156777105

IUPACditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate
SMILESCSc1nc2c(c(=O)[nH]1)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N4O5S/c1-17(2,3)26-15(24)21-8-9-22(16(25)27-18(4,5)6)12-11(10-21)19-14(28-7)20-13(12)23/h8-10H2,1-7H3,(H,19,20,23)
InChIKeyDNSARVQHYOWLEX-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.98
Rot. Bonds1

About ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate

ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate (PubChem CID 156777105) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate
PubChem CID156777105
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Nameditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate
SMILESCSc1nc2c(c(=O)[nH]1)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H28N4O5S/c1-17(2,3)26-15(24)21-8-9-22(16(25)27-18(4,5)6)12-11(10-21)19-14(28-7)20-13(12)23/h8-10H2,1-7H3,(H,19,20,23)
InChIKeyDNSARVQHYOWLEX-UHFFFAOYSA-N
XLogP2.98
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
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tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
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ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
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tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
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tert-butyl 2-(3-hydroxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
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tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
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tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate?
The IUPAC name of ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate (CID 156777105) is ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate?
The canonical SMILES for ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate is CSc1nc2c(c(=O)[nH]1)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate?
The InChIKey is DNSARVQHYOWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-17(2,3)26-15(24)21-8-9-22(16(25)27-18(4,5)6)12-11(10-21)19-14(28-7)20-13(12)23/h8-10H2,1-7H3,(H,19,20,23).
What are the key properties of ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate?
ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate has a molecular weight of 412.51 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate is sourced from PubChem (CID 156777105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).