4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione

C21H23N7O3 — CID 66696890

IUPAC4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1CC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C21H23N7O3/c29-19-12-31-13-20(30)27(19)11-14-5-7-15(8-6-14)23-21-22-10-9-18(24-21)28-17-4-2-1-3-16(17)25-26-28/h1-4,9-10,14-15H,5-8,11-13H2,(H,22,23,24)
InChIKeyVERAXVHSOSCHNP-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.57
Rot. Bonds5

About 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione

4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione (PubChem CID 66696890) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
PubChem CID66696890
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1CC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C21H23N7O3/c29-19-12-31-13-20(30)27(19)11-14-5-7-15(8-6-14)23-21-22-10-9-18(24-21)28-17-4-2-1-3-16(17)25-26-28/h1-4,9-10,14-15H,5-8,11-13H2,(H,22,23,24)
InChIKeyVERAXVHSOSCHNP-UHFFFAOYSA-N
XLogP1.57
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione?
The IUPAC name of 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione (CID 66696890) is 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione?
The canonical SMILES for 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione is O=C1COCC(=O)N1CC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.
What is the InChIKey of 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione?
The InChIKey is VERAXVHSOSCHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c29-19-12-31-13-20(30)27(19)11-14-5-7-15(8-6-14)23-21-22-10-9-18(24-21)28-17-4-2-1-3-16(17)25-26-28/h1-4,9-10,14-15H,5-8,11-13H2,(H,22,23,24).
What are the key properties of 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione?
4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione has a molecular weight of 421.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione is sourced from PubChem (CID 66696890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).