4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde

C24H23N7O3 — CID 22459725

IUPAC4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)ccc1-c1cnco1
InChIInChI=1S/C24H23N7O3/c1-33-20-13-18(7-8-19(20)21-14-25-15-34-21)26-23-27-22(17-5-3-2-4-6-17)28-24(29-23)31-11-9-30(16-32)10-12-31/h2-8,13-16H,9-12H2,1H3,(H,26,27,28,29)
InChIKeyAOSJCKDUQGUNSO-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.22
Rot. Bonds7

About 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde

4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde (PubChem CID 22459725) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde
PubChem CID22459725
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde
SMILESCOc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)ccc1-c1cnco1
InChIInChI=1S/C24H23N7O3/c1-33-20-13-18(7-8-19(20)21-14-25-15-34-21)26-23-27-22(17-5-3-2-4-6-17)28-24(29-23)31-11-9-30(16-32)10-12-31/h2-8,13-16H,9-12H2,1H3,(H,26,27,28,29)
InChIKeyAOSJCKDUQGUNSO-UHFFFAOYSA-N
XLogP3.22
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde (CID 22459725) is 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde is COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C=O)CC3)n2)ccc1-c1cnco1.
What is the InChIKey of 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is AOSJCKDUQGUNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-33-20-13-18(7-8-19(20)21-14-25-15-34-21)26-23-27-22(17-5-3-2-4-6-17)28-24(29-23)31-11-9-30(16-32)10-12-31/h2-8,13-16H,9-12H2,1H3,(H,26,27,28,29).
What are the key properties of 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde?
4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 457.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-6-phenyl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 22459725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).