4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid

C23H22N4O3 — CID 123133740

IUPAC4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
InChIKeyVLQRVOAJCWFFQG-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.17
Rot. Bonds5

About 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid

4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid (PubChem CID 123133740) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid
PubChem CID123133740
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
InChIKeyVLQRVOAJCWFFQG-UHFFFAOYSA-N
XLogP3.17
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.17
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 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid (CID 123133740) is 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid is CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid?
The InChIKey is VLQRVOAJCWFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27).
What are the key properties of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid?
4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-5-methoxyphenyl]benzoic acid is sourced from PubChem (CID 123133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).