N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen

C24H27FN6O — CID 144841201

IUPACN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
SMILESC=C/C=C(C(\C)=C/C)/N1CCOc2cnc(Nc3ccc(-n4cnc(C)c4)c(F)c3)nc21.[H][H]
InChIInChI=1S/C24H25FN6O.H2/c1-5-7-20(16(3)6-2)31-10-11-32-22-13-26-24(29-23(22)31)28-18-8-9-21(19(25)12-18)30-14-17(4)27-15-30;/h5-9,12-15H,1,10-11H2,2-4H3,(H,26,28,29);1H/b16-6-,20-7+;
InChIKeyZYJMMVWCZCBUHA-LVBQUEODSA-N
MW434.52 g/mol
LogP5.33
Rot. Bonds6

About N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen (PubChem CID 144841201) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
PubChem CID144841201
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC NameN-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
SMILESC=C/C=C(C(\C)=C/C)/N1CCOc2cnc(Nc3ccc(-n4cnc(C)c4)c(F)c3)nc21.[H][H]
InChIInChI=1S/C24H25FN6O.H2/c1-5-7-20(16(3)6-2)31-10-11-32-22-13-26-24(29-23(22)31)28-18-8-9-21(19(25)12-18)30-14-17(4)27-15-30;/h5-9,12-15H,1,10-11H2,2-4H3,(H,26,28,29);1H/b16-6-,20-7+;
InChIKeyZYJMMVWCZCBUHA-LVBQUEODSA-N
XLogP5.33
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen with MolForge

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Related Compounds

N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)penta-1,3-dien-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 123216198
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-11-methyl-7,8,9,10-tetrahydro-6H-pyrimido[5,4-b][1,4]oxazonin-2-amine
CID 126590781
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841193
(7S)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7,8-dimethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890302
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051836
benzene;N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen
CID 144890338
7-(2,4-difluorophenyl)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246089
7-(2-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246396
8-(2-cyclopropyl-4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051900
8-[4-fluoro-2-(trifluoromethoxy)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050548
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841197
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246070

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?
The IUPAC name of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen (CID 144841201) is N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen.
What is the SMILES notation for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?
The canonical SMILES for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen is C=C/C=C(C(\C)=C/C)/N1CCOc2cnc(Nc3ccc(-n4cnc(C)c4)c(F)c3)nc21.[H][H].
What is the InChIKey of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?
The InChIKey is ZYJMMVWCZCBUHA-LVBQUEODSA-N. The full InChI is InChI=1S/C24H25FN6O.H2/c1-5-7-20(16(3)6-2)31-10-11-32-22-13-26-24(29-23(22)31)28-18-8-9-21(19(25)12-18)30-14-17(4)27-15-30;/h5-9,12-15H,1,10-11H2,2-4H3,(H,26,28,29);1H/b16-6-,20-7+;.
What are the key properties of N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen?
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen has a molecular weight of 434.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen is sourced from PubChem (CID 144841201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).