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

C21H18ClN5O4 — CID 30833957

IUPAC7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one
SMILESCOc1ccccc1Nc1nc(N)nc(COc2cc3oc(=O)cc(C)c3cc2Cl)n1
InChIInChI=1S/C21H18ClN5O4/c1-11-7-19(28)31-16-9-17(13(22)8-12(11)16)30-10-18-25-20(23)27-21(26-18)24-14-5-3-4-6-15(14)29-2/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyIDCGFWGIBYQPBH-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.85
Rot. Bonds6

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

7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one (PubChem CID 30833957) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one
PubChem CID30833957
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one
SMILESCOc1ccccc1Nc1nc(N)nc(COc2cc3oc(=O)cc(C)c3cc2Cl)n1
InChIInChI=1S/C21H18ClN5O4/c1-11-7-19(28)31-16-9-17(13(22)8-12(11)16)30-10-18-25-20(23)27-21(26-18)24-14-5-3-4-6-15(14)29-2/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyIDCGFWGIBYQPBH-UHFFFAOYSA-N
XLogP3.85
TPSA125.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-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

Related Compounds

7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-propylchromen-2-one
CID 38916991
6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 38897966
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
7-[[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
CID 171348199
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005
6-chloro-4-methyl-7-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]chromen-2-one
CID 39527648
6-chloro-7-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 30559627
6-chloro-4-methyl-7-(1,2-thiazol-5-ylmethoxy)chromen-2-one
CID 166372173
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-methoxyphenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 17336894
7-[[4-amino-6-(4-chloro-3-methylanilino)-1,3,5-triazin-2-yl]methoxy]chromen-2-one
CID 139015091
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34786138
6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
CID 38896678

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one?
The IUPAC name of 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one (CID 30833957) is 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one is COc1ccccc1Nc1nc(N)nc(COc2cc3oc(=O)cc(C)c3cc2Cl)n1.
What is the InChIKey of 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one?
The InChIKey is IDCGFWGIBYQPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-11-7-19(28)31-16-9-17(13(22)8-12(11)16)30-10-18-25-20(23)27-21(26-18)24-14-5-3-4-6-15(14)29-2/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one?
7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one has a molecular weight of 439.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-6-chloro-4-methylchromen-2-one is sourced from PubChem (CID 30833957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).