(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide

C21H25N7O2 — CID 70162873

IUPAC(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide
SMILESC=C(/C=N/C(=C\N)C(=O)Nc1cccc(C2(C)COCC(N)=N2)c1)n1ccc(C)n1
InChIInChI=1S/C21H25N7O2/c1-14-7-8-28(27-14)15(2)11-24-18(10-22)20(29)25-17-6-4-5-16(9-17)21(3)13-30-12-19(23)26-21/h4-11H,2,12-13,22H2,1,3H3,(H2,23,26)(H,25,29)/b18-10-,24-11+
InChIKeyINPGPGKAUIXXAK-XSJYYXOXSA-N
MW407.48 g/mol
LogP1.77
Rot. Bonds6

About (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide

(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide (PubChem CID 70162873) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide
PubChem CID70162873
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide
SMILESC=C(/C=N/C(=C\N)C(=O)Nc1cccc(C2(C)COCC(N)=N2)c1)n1ccc(C)n1
InChIInChI=1S/C21H25N7O2/c1-14-7-8-28(27-14)15(2)11-24-18(10-22)20(29)25-17-6-4-5-16(9-17)21(3)13-30-12-19(23)26-21/h4-11H,2,12-13,22H2,1,3H3,(H2,23,26)(H,25,29)/b18-10-,24-11+
InChIKeyINPGPGKAUIXXAK-XSJYYXOXSA-N
XLogP1.77
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide?
The IUPAC name of (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide (CID 70162873) is (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide?
The canonical SMILES for (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide is C=C(/C=N/C(=C\N)C(=O)Nc1cccc(C2(C)COCC(N)=N2)c1)n1ccc(C)n1.
What is the InChIKey of (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide?
The InChIKey is INPGPGKAUIXXAK-XSJYYXOXSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-7-8-28(27-14)15(2)11-24-18(10-22)20(29)25-17-6-4-5-16(9-17)21(3)13-30-12-19(23)26-21/h4-11H,2,12-13,22H2,1,3H3,(H2,23,26)(H,25,29)/b18-10-,24-11+.
What are the key properties of (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide?
(Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)phenyl]-2-[2-(3-methylpyrazol-1-yl)prop-2-enylideneamino]prop-2-enamide is sourced from PubChem (CID 70162873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).