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

C22H27N5O4 — CID 46844541

IUPACmethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIInChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
InChIKeyYRXPCPGTMSVNEK-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.14
Rot. Bonds10

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

methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate (PubChem CID 46844541) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate
PubChem CID46844541
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIInChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
InChIKeyYRXPCPGTMSVNEK-UHFFFAOYSA-N
XLogP3.14
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
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)methylamino]-2-methoxyphenoxy]pentanoate?
The IUPAC name of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate (CID 46844541) is methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate.
What is the SMILES notation for methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate?
The canonical SMILES for methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate is COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC.
What is the InChIKey of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate?
The InChIKey is YRXPCPGTMSVNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27).
What are the key properties of methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate?
methyl 5-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxyphenoxy]pentanoate has a molecular weight of 425.49 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 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)methylamino]-2-methoxyphenoxy]pentanoate is sourced from PubChem (CID 46844541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).