methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate

C25H33N5O4 — CID 46844649

IUPACmethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate
SMILESCCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIInChI=1S/C25H33N5O4/c1-4-12-30(16-17-8-10-20-19(14-17)24(26)29-25(27)28-20)18-9-11-21(32-2)22(15-18)34-13-6-5-7-23(31)33-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H4,26,27,28,29)
InChIKeyHLWHXSAKXSQPIC-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.94
Rot. Bonds12

About methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate

methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate (PubChem CID 46844649) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate
PubChem CID46844649
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Namemethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate
SMILESCCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIInChI=1S/C25H33N5O4/c1-4-12-30(16-17-8-10-20-19(14-17)24(26)29-25(27)28-20)18-9-11-21(32-2)22(15-18)34-13-6-5-7-23(31)33-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H4,26,27,28,29)
InChIKeyHLWHXSAKXSQPIC-UHFFFAOYSA-N
XLogP3.94
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate?
The IUPAC name of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate (CID 46844649) is methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate.
What is the SMILES notation for methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate?
The canonical SMILES for methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate is CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1.
What is the InChIKey of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate?
The InChIKey is HLWHXSAKXSQPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-4-12-30(16-17-8-10-20-19(14-17)24(26)29-25(27)28-20)18-9-11-21(32-2)22(15-18)34-13-6-5-7-23(31)33-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H4,26,27,28,29).
What are the key properties of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate?
methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate has a molecular weight of 467.57 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methyl-propylamino]-2-methoxyphenoxy]pentanoate is sourced from PubChem (CID 46844649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).