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

C20H17N5O4 — CID 171344189

IUPAC7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4cccc(O)c4)n3)ccc12
InChIInChI=1S/C20H17N5O4/c1-11-7-18(27)29-16-9-14(5-6-15(11)16)28-10-17-23-19(21)25-20(24-17)22-12-3-2-4-13(26)8-12/h2-9,26H,10H2,1H3,(H3,21,22,23,24,25)
InChIKeyPGYVPRQMMYBMPD-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.90
Rot. Bonds5

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

7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 171344189) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID171344189
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4cccc(O)c4)n3)ccc12
InChIInChI=1S/C20H17N5O4/c1-11-7-18(27)29-16-9-14(5-6-15(11)16)28-10-17-23-19(21)25-20(24-17)22-12-3-2-4-13(26)8-12/h2-9,26H,10H2,1H3,(H3,21,22,23,24,25)
InChIKeyPGYVPRQMMYBMPD-UHFFFAOYSA-N
XLogP2.90
TPSA136.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one (CID 171344189) is 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4cccc(O)c4)n3)ccc12.
What is the InChIKey of 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is PGYVPRQMMYBMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-11-7-18(27)29-16-9-14(5-6-15(11)16)28-10-17-23-19(21)25-20(24-17)22-12-3-2-4-13(26)8-12/h2-9,26H,10H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one?
7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 391.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 171344189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).