(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde

C22H20F3N7O3 — CID 156863738

IUPAC(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde
SMILESC=C/C=C(\C=C)c1nc(N)n(C=O)/c(=N\N(C)Cc2ncoc2C(F)(F)F)c1-c1ccc(=O)[nH]c1
InChIInChI=1S/C22H20F3N7O3/c1-4-6-13(5-2)18-17(14-7-8-16(34)27-9-14)20(32(12-33)21(26)29-18)30-31(3)10-15-19(22(23,24)25)35-11-28-15/h4-9,11-12H,1-2,10H2,3H3,(H2,26,29)(H,27,34)/b13-6+,30-20-
InChIKeyMZKBLWFGLQDBOG-SMYYKSBKSA-N
MW487.44 g/mol
LogP2.57
Rot. Bonds8

About (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde

(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde (PubChem CID 156863738) has the molecular formula C22H20F3N7O3 and a molecular weight of 487.44 g/mol. Its IUPAC name is (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde.

Molecular Properties

Compound Name(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde
PubChem CID156863738
Molecular FormulaC22H20F3N7O3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Name(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde
SMILESC=C/C=C(\C=C)c1nc(N)n(C=O)/c(=N\N(C)Cc2ncoc2C(F)(F)F)c1-c1ccc(=O)[nH]c1
InChIInChI=1S/C22H20F3N7O3/c1-4-6-13(5-2)18-17(14-7-8-16(34)27-9-14)20(32(12-33)21(26)29-18)30-31(3)10-15-19(22(23,24)25)35-11-28-15/h4-9,11-12H,1-2,10H2,3H3,(H2,26,29)(H,27,34)/b13-6+,30-20-
InChIKeyMZKBLWFGLQDBOG-SMYYKSBKSA-N
XLogP2.57
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde?
The IUPAC name of (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde (CID 156863738) is (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde.
What is the SMILES notation for (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde?
The canonical SMILES for (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde is C=C/C=C(\C=C)c1nc(N)n(C=O)/c(=N\N(C)Cc2ncoc2C(F)(F)F)c1-c1ccc(=O)[nH]c1.
What is the InChIKey of (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde?
The InChIKey is MZKBLWFGLQDBOG-SMYYKSBKSA-N. The full InChI is InChI=1S/C22H20F3N7O3/c1-4-6-13(5-2)18-17(14-7-8-16(34)27-9-14)20(32(12-33)21(26)29-18)30-31(3)10-15-19(22(23,24)25)35-11-28-15/h4-9,11-12H,1-2,10H2,3H3,(H2,26,29)(H,27,34)/b13-6+,30-20-.
What are the key properties of (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde?
(6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde has a molecular weight of 487.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-[methyl-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]hydrazinylidene]-5-(6-oxo-1H-pyridin-3-yl)pyrimidine-1-carbaldehyde is sourced from PubChem (CID 156863738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).