7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C27H26F6N6O2 — CID 126590767

IUPAC7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESC=C(OC)/C(=C\C=C(/C)Nc1ncc2c(n1)N(C)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)CO2)n1cnc(C)c1
InChIInChI=1S/C27H26F6N6O2/c1-15(6-9-21(17(3)40-5)39-12-16(2)35-14-39)36-25-34-11-23-24(37-25)38(4)22(13-41-23)19-8-7-18(26(28,29)30)10-20(19)27(31,32)33/h6-12,14,22H,3,13H2,1-2,4-5H3,(H,34,36,37)/b15-6+,21-9+
InChIKeyCWYKJMOIZFFXPY-LBTUIKDDSA-N
MW580.53 g/mol
LogP6.61
Rot. Bonds7

About 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 126590767) has the molecular formula C27H26F6N6O2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID126590767
Molecular FormulaC27H26F6N6O2
Molecular Weight580.53 g/mol
Exact Mass580.20
IUPAC Name7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESC=C(OC)/C(=C\C=C(/C)Nc1ncc2c(n1)N(C)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)CO2)n1cnc(C)c1
InChIInChI=1S/C27H26F6N6O2/c1-15(6-9-21(17(3)40-5)39-12-16(2)35-14-39)36-25-34-11-23-24(37-25)38(4)22(13-41-23)19-8-7-18(26(28,29)30)10-20(19)27(31,32)33/h6-12,14,22H,3,13H2,1-2,4-5H3,(H,34,36,37)/b15-6+,21-9+
InChIKeyCWYKJMOIZFFXPY-LBTUIKDDSA-N
XLogP6.61
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 126590767) is 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is C=C(OC)/C(=C\C=C(/C)Nc1ncc2c(n1)N(C)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)CO2)n1cnc(C)c1.
What is the InChIKey of 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is CWYKJMOIZFFXPY-LBTUIKDDSA-N. The full InChI is InChI=1S/C27H26F6N6O2/c1-15(6-9-21(17(3)40-5)39-12-16(2)35-14-39)36-25-34-11-23-24(37-25)38(4)22(13-41-23)19-8-7-18(26(28,29)30)10-20(19)27(31,32)33/h6-12,14,22H,3,13H2,1-2,4-5H3,(H,34,36,37)/b15-6+,21-9+.
What are the key properties of 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 580.53 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-bis(trifluoromethyl)phenyl]-N-[(2E,4E)-6-methoxy-5-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 126590767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).