7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one

C20H16ClN5O3 — CID 139015091

IUPAC7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one
SMILESCc1cc(Nc2nc(N)nc(COc3ccc4ccc(=O)oc4c3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN5O3/c1-11-8-13(4-6-15(11)21)23-20-25-17(24-19(22)26-20)10-28-14-5-2-12-3-7-18(27)29-16(12)9-14/h2-9H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyPFKSWLBJLBASQV-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.84
Rot. Bonds5

About 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one

7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one (PubChem CID 139015091) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one
PubChem CID139015091
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one
SMILESCc1cc(Nc2nc(N)nc(COc3ccc4ccc(=O)oc4c3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN5O3/c1-11-8-13(4-6-15(11)21)23-20-25-17(24-19(22)26-20)10-28-14-5-2-12-3-7-18(27)29-16(12)9-14/h2-9H,10H2,1H3,(H3,22,23,24,25,26)
InChIKeyPFKSWLBJLBASQV-UHFFFAOYSA-N
XLogP3.84
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one (CID 139015091) is 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one is Cc1cc(Nc2nc(N)nc(COc3ccc4ccc(=O)oc4c3)n2)ccc1Cl.
What is the InChIKey of 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one?
The InChIKey is PFKSWLBJLBASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-11-8-13(4-6-15(11)21)23-20-25-17(24-19(22)26-20)10-28-14-5-2-12-3-7-18(27)29-16(12)9-14/h2-9H,10H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one?
7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one has a molecular weight of 409.83 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 139015091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).