2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

C23H23N3O2 — CID 54584101

IUPAC2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H23N3O2/c1-4-6-20-16(3)24-22(18-8-5-7-15(2)13-18)26-23(20)25-19-11-9-17(10-12-19)14-21(27)28/h4-5,7-13H,1,6,14H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyWUMLYRUOCJWVIM-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54584101) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54584101
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H23N3O2/c1-4-6-20-16(3)24-22(18-8-5-7-15(2)13-18)26-23(20)25-19-11-9-17(10-12-19)14-21(27)28/h4-5,7-13H,1,6,14H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyWUMLYRUOCJWVIM-UHFFFAOYSA-N
XLogP4.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, alpha-((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 3059947
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
4-(5-Ethyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54585882
2-(4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586015
4-(5-Cyano-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586846
4-(5-(Hydroxymethyl)-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 54584101) is 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2cccc(C)c2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is WUMLYRUOCJWVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-4-6-20-16(3)24-22(18-8-5-7-15(2)13-18)26-23(20)25-19-11-9-17(10-12-19)14-21(27)28/h4-5,7-13H,1,6,14H2,2-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 373.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methyl-2-(3-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).