N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C26H22F3N5O2 — CID 118238123

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)c(F)c2)CO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O2/c1-14-8-15(6-7-30-14)18-5-4-17(11-22(18)35-3)32-26-31-12-23-25(33-26)34(2)21(13-36-23)16-9-19(27)24(29)20(28)10-16/h4-12,21H,13H2,1-3H3,(H,31,32,33)
InChIKeyUFVDYBRLXDXGRG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.59
Rot. Bonds5

About N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118238123) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118238123
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)c(F)c2)CO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C26H22F3N5O2/c1-14-8-15(6-7-30-14)18-5-4-17(11-22(18)35-3)32-26-31-12-23-25(33-26)34(2)21(13-36-23)16-9-19(27)24(29)20(28)10-16/h4-12,21H,13H2,1-3H3,(H,31,32,33)
InChIKeyUFVDYBRLXDXGRG-UHFFFAOYSA-N
XLogP5.59
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118238123) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(C)C(c2cc(F)c(F)c(F)c2)CO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is UFVDYBRLXDXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-14-8-15(6-7-30-14)18-5-4-17(11-22(18)35-3)32-26-31-12-23-25(33-26)34(2)21(13-36-23)16-9-19(27)24(29)20(28)10-16/h4-12,21H,13H2,1-3H3,(H,31,32,33).
What are the key properties of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 493.49 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-(3,4,5-trifluorophenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118238123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).