1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C25H23FN6O2 — CID 46199899

IUPAC1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H23FN6O2/c1-16(33)32-12-11-22-21(14-32)24(31(2)20-9-5-18(26)6-10-20)30-25(29-22)28-19-7-3-17(4-8-19)23-13-27-15-34-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,29,30)
InChIKeyFOUWTNXFDICRRT-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46199899) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46199899
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H23FN6O2/c1-16(33)32-12-11-22-21(14-32)24(31(2)20-9-5-18(26)6-10-20)30-25(29-22)28-19-7-3-17(4-8-19)23-13-27-15-34-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,29,30)
InChIKeyFOUWTNXFDICRRT-UHFFFAOYSA-N
XLogP4.69
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46199899) is 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(C)c3ccc(F)cc3)c2C1.
What is the InChIKey of 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is FOUWTNXFDICRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-16(33)32-12-11-22-21(14-32)24(31(2)20-9-5-18(26)6-10-20)30-25(29-22)28-19-7-3-17(4-8-19)23-13-27-15-34-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 458.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46199899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).