(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate

C24H18N4O2 — CID 3008593

IUPAC(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate
SMILESNc1nc(N)c2cc(COC(=O)c3c4ccccc4cc4ccccc34)ccc2n1
InChIInChI=1S/C24H18N4O2/c25-22-19-11-14(9-10-20(19)27-24(26)28-22)13-30-23(29)21-17-7-3-1-5-15(17)12-16-6-2-4-8-18(16)21/h1-12H,13H2,(H4,25,26,27,28)
InChIKeyDUFFXUSUXDWRER-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.46
Rot. Bonds3

About (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate

(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate (PubChem CID 3008593) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate
PubChem CID3008593
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate
SMILESNc1nc(N)c2cc(COC(=O)c3c4ccccc4cc4ccccc34)ccc2n1
InChIInChI=1S/C24H18N4O2/c25-22-19-11-14(9-10-20(19)27-24(26)28-22)13-30-23(29)21-17-7-3-1-5-15(17)12-16-6-2-4-8-18(16)21/h1-12H,13H2,(H4,25,26,27,28)
InChIKeyDUFFXUSUXDWRER-UHFFFAOYSA-N
XLogP4.46
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate (CID 3008593) is (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate is Nc1nc(N)c2cc(COC(=O)c3c4ccccc4cc4ccccc34)ccc2n1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate?
The InChIKey is DUFFXUSUXDWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-22-19-11-14(9-10-20(19)27-24(26)28-22)13-30-23(29)21-17-7-3-1-5-15(17)12-16-6-2-4-8-18(16)21/h1-12H,13H2,(H4,25,26,27,28).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate?
(2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminoquinazolin-6-yl)methyl anthracene-9-carboxylate is sourced from PubChem (CID 3008593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).