tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate

C16H22N4O6 — CID 143068832

IUPACtert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)N=O)c(O)c2=O
InChIInChI=1S/C16H22N4O6/c1-16(2,3)26-15(24)19(4)9-7-5-6-8-20-12(9)17-10(13(22)18-25)11(21)14(20)23/h9,21H,5-8H2,1-4H3
InChIKeyZLXBHXAOAXFTRS-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate

tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate (PubChem CID 143068832) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate
PubChem CID143068832
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Nametert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)N=O)c(O)c2=O
InChIInChI=1S/C16H22N4O6/c1-16(2,3)26-15(24)19(4)9-7-5-6-8-20-12(9)17-10(13(22)18-25)11(21)14(20)23/h9,21H,5-8H2,1-4H3
InChIKeyZLXBHXAOAXFTRS-UHFFFAOYSA-N
XLogP1.95
TPSA131.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate (CID 143068832) is tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCCCn2c1nc(C(=O)N=O)c(O)c2=O.
What is the InChIKey of tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate?
The InChIKey is ZLXBHXAOAXFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-16(2,3)26-15(24)19(4)9-7-5-6-8-20-12(9)17-10(13(22)18-25)11(21)14(20)23/h9,21H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate?
tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate has a molecular weight of 366.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-4-oxo-2-(oxocarbamoyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate is sourced from PubChem (CID 143068832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).