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

C26H26N6O3 — CID 91468168

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

1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 91468168) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 91468168
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cccc(C(C)O)c3)c2C1
• InChI: InChI=1S/C26H26N6O3/c1-16(33)19-4-3-5-21(12-19)28-25-22-14-32(17(2)34)11-10-23(22)30-26(31-25)29-20-8-6-18(7-9-20)24-13-27-15-35-24/h3-9,12-13,15-16,33H,10-11,14H2,1-2H3,(H2,28,29,30,31)
• InChIKey: VIBYONJRMJCVOJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-hydroxyethyl)anilino]-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-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 91468168) is 1-[4-[3-(1-hydroxyethyl)anilino]-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-[3-(1-hydroxyethyl)anilino]-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-[3-(1-hydroxyethyl)anilino]-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(Nc3cccc(C(C)O)c3)c2C1.

What is the InChIKey of 1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is VIBYONJRMJCVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-16(33)19-4-3-5-21(12-19)28-25-22-14-32(17(2)34)11-10-23(22)30-26(31-25)29-20-8-6-18(7-9-20)24-13-27-15-35-24/h3-9,12-13,15-16,33H,10-11,14H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 1-[4-[3-(1-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[4-[3-(1-hydroxyethyl)anilino]-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 470.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1-hydroxyethyl)anilino]-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 91468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).