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

C21H18N4O3 — CID 5271422

IUPAC3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid
SMILESCOc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C21H18N4O3/c1-28-18-8-7-14(6-5-13-3-2-4-15(9-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h2-4,7-10,12H,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyFDATUBLGQYKORE-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.34
Rot. Bonds4

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

3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid (PubChem CID 5271422) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid
PubChem CID5271422
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid
SMILESCOc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C21H18N4O3/c1-28-18-8-7-14(6-5-13-3-2-4-15(9-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h2-4,7-10,12H,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKeyFDATUBLGQYKORE-UHFFFAOYSA-N
XLogP2.34
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.34
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 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid (CID 5271422) is 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid is COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid?
The InChIKey is FDATUBLGQYKORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-28-18-8-7-14(6-5-13-3-2-4-15(9-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h2-4,7-10,12H,11H2,1H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid?
3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid has a molecular weight of 374.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 5271422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).