4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

C22H21N3O3 — CID 54586993

IUPAC4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O3/c1-4-5-19-14(2)23-20(15-8-12-18(28-3)13-9-15)25-21(19)24-17-10-6-16(7-11-17)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyKYVOIUJNNSBQDA-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.63
Rot. Bonds7

About 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54586993) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54586993
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O3/c1-4-5-19-14(2)23-20(15-8-12-18(28-3)13-9-15)25-21(19)24-17-10-6-16(7-11-17)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyKYVOIUJNNSBQDA-UHFFFAOYSA-N
XLogP4.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 54586993) is 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KYVOIUJNNSBQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-4-5-19-14(2)23-20(15-8-12-18(28-3)13-9-15)25-21(19)24-17-10-6-16(7-11-17)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54586993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).