methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C17H25N3O6 — CID 58900450

IUPACmethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h10,21H,6-9H2,1-5H3
InChIKeyATVGTDYAFJYGPD-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.83
Rot. Bonds2

About methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 58900450) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID58900450
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Namemethyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6/c1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h10,21H,6-9H2,1-5H3
InChIKeyATVGTDYAFJYGPD-UHFFFAOYSA-N
XLogP1.83
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 58900450) is methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is ATVGTDYAFJYGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-17(2,3)26-16(24)19(4)10-8-6-7-9-20-13(10)18-11(15(23)25-5)12(21)14(20)22/h10,21H,6-9H2,1-5H3.
What are the key properties of methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 58900450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).