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

C25H23FN6O2 — CID 87389356

IUPAC2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESCN(c1ccc(F)cc1)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2
InChIInChI=1S/C25H23FN6O2/c1-31(20-8-4-18(26)5-9-20)24-21-15-32(12-13-33)11-10-22(21)29-25(30-24)28-19-6-2-17(3-7-19)23-14-27-16-34-23/h2-9,13-14,16H,10-12,15H2,1H3,(H,28,29,30)
InChIKeyBJNYMJOMNDWPNC-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.34
Rot. Bonds7

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

2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (PubChem CID 87389356) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
PubChem CID87389356
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
SMILESCN(c1ccc(F)cc1)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2
InChIInChI=1S/C25H23FN6O2/c1-31(20-8-4-18(26)5-9-20)24-21-15-32(12-13-33)11-10-22(21)29-25(30-24)28-19-6-2-17(3-7-19)23-14-27-16-34-23/h2-9,13-14,16H,10-12,15H2,1H3,(H,28,29,30)
InChIKeyBJNYMJOMNDWPNC-UHFFFAOYSA-N
XLogP4.34
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (CID 87389356) is 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is CN(c1ccc(F)cc1)c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2.
What is the InChIKey of 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
The InChIKey is BJNYMJOMNDWPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-31(20-8-4-18(26)5-9-20)24-21-15-32(12-13-33)11-10-22(21)29-25(30-24)28-19-6-2-17(3-7-19)23-14-27-16-34-23/h2-9,13-14,16H,10-12,15H2,1H3,(H,28,29,30).
What are the key properties of 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?
2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde has a molecular weight of 458.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-N-methylanilino)-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is sourced from PubChem (CID 87389356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).