5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid

C17H22N4O3 — CID 504025

IUPAC5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid
SMILESCOc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C17H22N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeySXJCFBANUYLDDS-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.04
Rot. Bonds8

About 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid

5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid (PubChem CID 504025) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid
PubChem CID504025
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid
SMILESCOc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C17H22N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeySXJCFBANUYLDDS-UHFFFAOYSA-N
XLogP2.04
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid?
The IUPAC name of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid (CID 504025) is 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid?
The canonical SMILES for 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid is COc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid?
The InChIKey is SXJCFBANUYLDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21).
What are the key properties of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid?
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid is sourced from PubChem (CID 504025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).