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

C22H20N4O4 — CID 5271441

IUPAC4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C22H20N4O4/c1-29-18-11-14(10-17-12-25-22(24)26-20(17)23)9-16(19(18)30-2)8-5-13-3-6-15(7-4-13)21(27)28/h3-4,6-7,9,11-12H,10H2,1-2H3,(H,27,28)(H4,23,24,25,26)
InChIKeyKZSFROFZPJXGFV-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.35
Rot. Bonds5

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

4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid (PubChem CID 5271441) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid
PubChem CID5271441
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C22H20N4O4/c1-29-18-11-14(10-17-12-25-22(24)26-20(17)23)9-16(19(18)30-2)8-5-13-3-6-15(7-4-13)21(27)28/h3-4,6-7,9,11-12H,10H2,1-2H3,(H,27,28)(H4,23,24,25,26)
InChIKeyKZSFROFZPJXGFV-UHFFFAOYSA-N
XLogP2.35
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid (CID 5271441) is 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC.
What is the InChIKey of 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid?
The InChIKey is KZSFROFZPJXGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-29-18-11-14(10-17-12-25-22(24)26-20(17)23)9-16(19(18)30-2)8-5-13-3-6-15(7-4-13)21(27)28/h3-4,6-7,9,11-12H,10H2,1-2H3,(H,27,28)(H4,23,24,25,26).
What are the key properties of 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid?
4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid has a molecular weight of 404.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 5271441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).