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

C25H22FN5O2 — CID 118056297

IUPAC8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccc(F)cc2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H22FN5O2/c1-16-13-17(9-10-27-16)21-8-5-19(14-22(21)32-2)29-25-28-15-23-24(30-25)31(11-12-33-23)20-6-3-18(26)4-7-20/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)
InChIKeyNCWYBELLHUNFSV-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.27
Rot. Bonds5

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

8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118056297) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118056297
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2ccc(F)cc2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H22FN5O2/c1-16-13-17(9-10-27-16)21-8-5-19(14-22(21)32-2)29-25-28-15-23-24(30-25)31(11-12-33-23)20-6-3-18(26)4-7-20/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)
InChIKeyNCWYBELLHUNFSV-UHFFFAOYSA-N
XLogP5.27
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118056297) is 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2ccc(F)cc2)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is NCWYBELLHUNFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-16-13-17(9-10-27-16)21-8-5-19(14-22(21)32-2)29-25-28-15-23-24(30-25)31(11-12-33-23)20-6-3-18(26)4-7-20/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30).
What are the key properties of 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 443.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118056297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).