2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde

C74H76N18O9 — CID 87484152

About 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde

2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (PubChem CID 87484152) has the molecular formula C74H76N18O9 and a molecular weight of 1361.54 g/mol. Its IUPAC name is 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
• PubChem CID: 87484152
• Molecular Formula: C74H76N18O9
• Molecular Weight: 1361.54 g/mol
• Exact Mass: 1360.60
• IUPAC Name: 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde
• SMILES: CN(c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2)[C@@H]1CCCO1.O=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1.O=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cccc(CO)c3)c2C1
• InChI: InChI=1S/C26H26N6O3.C25H24N6O3.C23H26N6O3/c33-14-12-31-11-10-23-22(17-31)25(32(13-15-34)21-4-2-1-3-5-21)30-26(29-23)28-20-8-6-19(7-9-20)24-16-27-18-35-24;32-11-10-31-9-8-22-21(14-31)24(27-20-3-1-2-17(12-20)15-33)30-25(29-22)28-19-6-4-18(5-7-19)23-13-26-16-34-23;1-28(21-3-2-12-31-21)22-18-14-29(10-11-30)9-8-19(18)26-23(27-22)25-17-6-4-16(5-7-17)20-13-24-15-32-20/h1-9,14,16,18,34H,10-13,15,17H2,(H,28,29,30);1-7,11-13,16,33H,8-10,14-15H2,(H2,27,28,29,30);4-7,11,13,15,21H,2-3,8-10,12,14H2,1H3,(H,25,26,27)/t;;21-/m..0/s1
• InChIKey: BHRRGBAZVGGBLL-VWORVMJUSA-N
• XLogP: 10.24
• TPSA: 320.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.54
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-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-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde (CID 87484152) is 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-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-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-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-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde is CN(c1nc(Nc2ccc(-c3cnco3)cc2)nc2c1CN(CC=O)CC2)[C@@H]1CCCO1.O=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N(CCO)c3ccccc3)c2C1.O=CCN1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cccc(CO)c3)c2C1.

What is the InChIKey of 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?

The InChIKey is BHRRGBAZVGGBLL-VWORVMJUSA-N. The full InChI is InChI=1S/C26H26N6O3.C25H24N6O3.C23H26N6O3/c33-14-12-31-11-10-23-22(17-31)25(32(13-15-34)21-4-2-1-3-5-21)30-26(29-23)28-20-8-6-19(7-9-20)24-16-27-18-35-24;32-11-10-31-9-8-22-21(14-31)24(27-20-3-1-2-17(12-20)15-33)30-25(29-22)28-19-6-4-18(5-7-19)23-13-26-16-34-23;1-28(21-3-2-12-31-21)22-18-14-29(10-11-30)9-8-19(18)26-23(27-22)25-17-6-4-16(5-7-17)20-13-24-15-32-20/h1-9,14,16,18,34H,10-13,15,17H2,(H,28,29,30);1-7,11-13,16,33H,8-10,14-15H2,(H2,27,28,29,30);4-7,11,13,15,21H,2-3,8-10,12,14H2,1H3,(H,25,26,27)/t;;21-/m..0/s1.

What are the key properties of 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde?

2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-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 1361.54 g/mol, XLogP of 10.24, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-(2-hydroxyethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[3-(hydroxymethyl)anilino]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetaldehyde;2-[4-[methyl-[(2S)-oxolan-2-yl]amino]-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 87484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).