4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid

C20H23N5O4 — CID 46844539

IUPAC4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIInChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25)
InChIKeyHRLJXDNIMDPPNN-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.66
Rot. Bonds9

About 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid

4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid (PubChem CID 46844539) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid
PubChem CID46844539
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIInChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25)
InChIKeyHRLJXDNIMDPPNN-UHFFFAOYSA-N
XLogP2.66
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid (CID 46844539) is 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid is COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid?
The InChIKey is HRLJXDNIMDPPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25).
What are the key properties of 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid?
4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid has a molecular weight of 397.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 46844539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).