4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one

C21H25N7O4 — CID 137179928

IUPAC4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one
SMILES[H]/N=C(\C=C/NC(/C=C\N)=C/N)N1CCOC(C(O)c2nc3ccc(C)cc3c(=O)[nH]2)C1=O
InChIInChI=1S/C21H25N7O4/c1-12-2-3-15-14(10-12)20(30)27-19(26-15)17(29)18-21(31)28(8-9-32-18)16(24)5-7-25-13(11-23)4-6-22/h2-7,10-11,17-18,24-25,29H,8-9,22-23H2,1H3,(H,26,27,30)/b6-4-,7-5-,13-11+,24-16+
InChIKeyGMSBHUZJSOPCEE-GCBCLUFOSA-N
MW439.48 g/mol
LogP-0.15
Rot. Bonds6

About 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one

4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one (PubChem CID 137179928) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one
PubChem CID137179928
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one
SMILES[H]/N=C(\C=C/NC(/C=C\N)=C/N)N1CCOC(C(O)c2nc3ccc(C)cc3c(=O)[nH]2)C1=O
InChIInChI=1S/C21H25N7O4/c1-12-2-3-15-14(10-12)20(30)27-19(26-15)17(29)18-21(31)28(8-9-32-18)16(24)5-7-25-13(11-23)4-6-22/h2-7,10-11,17-18,24-25,29H,8-9,22-23H2,1H3,(H,26,27,30)/b6-4-,7-5-,13-11+,24-16+
InChIKeyGMSBHUZJSOPCEE-GCBCLUFOSA-N
XLogP-0.15
TPSA183.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one?
The IUPAC name of 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one (CID 137179928) is 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one.
What is the SMILES notation for 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one?
The canonical SMILES for 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one is [H]/N=C(\C=C/NC(/C=C\N)=C/N)N1CCOC(C(O)c2nc3ccc(C)cc3c(=O)[nH]2)C1=O.
What is the InChIKey of 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one?
The InChIKey is GMSBHUZJSOPCEE-GCBCLUFOSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-12-2-3-15-14(10-12)20(30)27-19(26-15)17(29)18-21(31)28(8-9-32-18)16(24)5-7-25-13(11-23)4-6-22/h2-7,10-11,17-18,24-25,29H,8-9,22-23H2,1H3,(H,26,27,30)/b6-4-,7-5-,13-11+,24-16+.
What are the key properties of 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one?
4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one has a molecular weight of 439.48 g/mol, XLogP of -0.15, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one is sourced from PubChem (CID 137179928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).