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

C25H21F2N5O2 — CID 118050696

IUPAC8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H21F2N5O2/c1-15-9-16(5-6-28-15)21-4-3-19(13-22(21)33-2)30-25-29-14-23-24(31-25)32(7-8-34-23)20-11-17(26)10-18(27)12-20/h3-6,9-14H,7-8H2,1-2H3,(H,29,30,31)
InChIKeyPJIOWSOTSNWZST-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.41
Rot. Bonds5

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

8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118050696) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound Name8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118050696
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC Name8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(c2cc(F)cc(F)c2)CCO3)ccc1-c1ccnc(C)c1
InChIInChI=1S/C25H21F2N5O2/c1-15-9-16(5-6-28-15)21-4-3-19(13-22(21)33-2)30-25-29-14-23-24(31-25)32(7-8-34-23)20-11-17(26)10-18(27)12-20/h3-6,9-14H,7-8H2,1-2H3,(H,29,30,31)
InChIKeyPJIOWSOTSNWZST-UHFFFAOYSA-N
XLogP5.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118050696) is 8-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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(c2cc(F)cc(F)c2)CCO3)ccc1-c1ccnc(C)c1.
What is the InChIKey of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is PJIOWSOTSNWZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-15-9-16(5-6-28-15)21-4-3-19(13-22(21)33-2)30-25-29-14-23-24(31-25)32(7-8-34-23)20-11-17(26)10-18(27)12-20/h3-6,9-14H,7-8H2,1-2H3,(H,29,30,31).
What are the key properties of 8-(3,5-difluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
8-(3,5-difluorophenyl)-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 461.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluorophenyl)-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 118050696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).