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

C13H19N3O4 — CID 54709846

IUPACmethyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C
InChIInChI=1S/C13H19N3O4/c1-15(2)8-6-4-5-7-16-11(8)14-9(13(19)20-3)10(17)12(16)18/h8,17H,4-7H2,1-3H3
InChIKeyNTHBJIFCEAABRK-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.52
Rot. Bonds2

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

methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 54709846) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID54709846
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C
InChIInChI=1S/C13H19N3O4/c1-15(2)8-6-4-5-7-16-11(8)14-9(13(19)20-3)10(17)12(16)18/h8,17H,4-7H2,1-3H3
InChIKeyNTHBJIFCEAABRK-UHFFFAOYSA-N
XLogP0.52
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate with MolForge

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Related Compounds

methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 155937116
Methyl 3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxylate
CID 54723680
Methyl 3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxylate
CID 57905684
Methyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 57905686
Methyl 3-hydroxy-10-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 57905689
Methyl 10-(dimethylamino)-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 57905698
Methyl 10-(dimethylamino)-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxylate
CID 57905704
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
Ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate
CID 58798975
Ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 58877856
Ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 58877892
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

Frequently Asked Questions

What is the IUPAC name of methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 54709846) is methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for methyl 10-(dimethylamino)-3-hydroxy-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.
What is the InChIKey of methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is NTHBJIFCEAABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15(2)8-6-4-5-7-16-11(8)14-9(13(19)20-3)10(17)12(16)18/h8,17H,4-7H2,1-3H3.
What are the key properties of methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 54709846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).