8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate

C15H21N3O6 — CID 58476912

IUPAC8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O6/c1-15(2,3)24-14(22)17-6-5-9-16-10(13(21)23-4)11(19)12(20)18(9)8-7-17/h19H,5-8H2,1-4H3
InChIKeyFRNLONNJNPPQJQ-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.53
Rot. Bonds1

About 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate (PubChem CID 58476912) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate
PubChem CID58476912
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H21N3O6/c1-15(2,3)24-14(22)17-6-5-9-16-10(13(21)23-4)11(19)12(20)18(9)8-7-17/h19H,5-8H2,1-4H3
InChIKeyFRNLONNJNPPQJQ-UHFFFAOYSA-N
XLogP0.53
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate (CID 58476912) is 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate is COC(=O)c1nc2n(c(=O)c1O)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate?
The InChIKey is FRNLONNJNPPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-15(2,3)24-14(22)17-6-5-9-16-10(13(21)23-4)11(19)12(20)18(9)8-7-17/h19H,5-8H2,1-4H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate has a molecular weight of 339.35 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylate is sourced from PubChem (CID 58476912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).