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

C17H18N4O3 — CID 504022

IUPAC5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
SMILESCOc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C17H18N4O3/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,3,5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeyRKBUSYPOXPLLLR-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.46
Rot. Bonds5

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

5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid (PubChem CID 504022) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
PubChem CID504022
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
SMILESCOc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C17H18N4O3/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,3,5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKeyRKBUSYPOXPLLLR-UHFFFAOYSA-N
XLogP1.46
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]pent-4-ynoic acid?
The IUPAC name of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid (CID 504022) is 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid is COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid?
The InChIKey is RKBUSYPOXPLLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/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,3,5,9H2,1H3,(H,22,23)(H4,18,19,20,21).
What are the key properties of 5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid?
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.46, 5 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]pent-4-ynoic acid is sourced from PubChem (CID 504022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).