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

C23H22N4O3 — CID 121493974

IUPAC4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIInChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
InChIKeyKQGRJTMRAQWNLV-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.17
Rot. Bonds5

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

4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid (PubChem CID 121493974) 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]-4-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid
PubChem CID121493974
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIInChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
InChIKeyKQGRJTMRAQWNLV-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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Related Compounds

3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
CID 124081251
6-Ethyl-5-[3-(4-Methoxybiphenyl-3-Yl)prop-1-Yn-1-Yl]pyrimidine-2,4-Diamine
CID 52949513
4-[3-[3-[2,4-Bis(Azanyl)-6-Ethyl-Pyrimidin-5-Yl]prop-2-Ynyl]-5-Methoxy-Phenyl]benzoic Acid
CID 123133740
4-[3-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-methoxyphenyl]benzoic acid
CID 124081250
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
2,4-Diamino-5-[3-(3-methoxy-4-(2,6-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine
CID 25093367
Biphenyl antifolate, 25
CID 25187898
4-[3-[(1R)-3-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-4-methoxy-phenyl]benzoic acid
CID 124081249
4-[6-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-1,3-benzodioxol-4-yl]benzoic acid
CID 124081252
4-{6-[(2s)-4-(2,4-Diamino-6-Ethylpyrimidin-5-Yl)but-3-Yn-2-Yl]-2h-1,3-Benzodioxol-4-Yl}benzoic Acid
CID 124081253
4-[6-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-1,3-benzodioxol-4-yl]benzoic acid
CID 124081254
4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenylethynyl]-benzoic acid
CID 5271441

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid (CID 121493974) is 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid is CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC.
What is the InChIKey of 4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-methoxyphenyl]benzoic acid?
The InChIKey is KQGRJTMRAQWNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)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]-4-methoxyphenyl]benzoic acid?
4-[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-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]-4-methoxyphenyl]benzoic acid is sourced from PubChem (CID 121493974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).