ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate

C26H33N7O6 — CID 159247074

IUPACethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=NNc2cc(=O)[nH]cn2)CC1.CCOC(=O)C1CCc2[nH]c3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C13H18N4O3.C13H15N3O3/c1-2-20-13(19)9-3-5-10(6-4-9)16-17-11-7-12(18)15-8-14-11;1-2-19-13(18)7-3-4-9-8(5-7)10-11(16-9)14-6-15-12(10)17/h7-9H,2-6H2,1H3,(H2,14,15,17,18);6-7H,2-5H2,1H3,(H2,14,15,16,17)/b16-10-;
InChIKeyKUUVHGLOTCJXRD-HYMQDMCPSA-N
MW539.59 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate

ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate (PubChem CID 159247074) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate
PubChem CID159247074
Molecular FormulaC26H33N7O6
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Nameethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=NNc2cc(=O)[nH]cn2)CC1.CCOC(=O)C1CCc2[nH]c3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C13H18N4O3.C13H15N3O3/c1-2-20-13(19)9-3-5-10(6-4-9)16-17-11-7-12(18)15-8-14-11;1-2-19-13(18)7-3-4-9-8(5-7)10-11(16-9)14-6-15-12(10)17/h7-9H,2-6H2,1H3,(H2,14,15,17,18);6-7H,2-5H2,1H3,(H2,14,15,16,17)/b16-10-;
InChIKeyKUUVHGLOTCJXRD-HYMQDMCPSA-N
XLogP2.21
TPSA184.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate (CID 159247074) is ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=NNc2cc(=O)[nH]cn2)CC1.CCOC(=O)C1CCc2[nH]c3nc[nH]c(=O)c3c2C1.
What is the InChIKey of ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate?
The InChIKey is KUUVHGLOTCJXRD-HYMQDMCPSA-N. The full InChI is InChI=1S/C13H18N4O3.C13H15N3O3/c1-2-20-13(19)9-3-5-10(6-4-9)16-17-11-7-12(18)15-8-14-11;1-2-19-13(18)7-3-4-9-8(5-7)10-11(16-9)14-6-15-12(10)17/h7-9H,2-6H2,1H3,(H2,14,15,17,18);6-7H,2-5H2,1H3,(H2,14,15,16,17)/b16-10-;.
What are the key properties of ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate?
ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3,5,6,7,8,9-hexahydropyrimido[4,5-b]indole-6-carboxylate;ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)hydrazinylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 159247074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).