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

C22H21N3O2 — CID 54586014

IUPAC2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-3-7-19-15(2)23-21(17-8-5-4-6-9-17)25-22(19)24-18-12-10-16(11-13-18)14-20(26)27/h3-6,8-13H,1,7,14H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQFFPGRMEIADSOR-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.55
Rot. Bonds7

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

2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 54586014) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID54586014
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-3-7-19-15(2)23-21(17-8-5-4-6-9-17)25-22(19)24-18-12-10-16(11-13-18)14-20(26)27/h3-6,8-13H,1,7,14H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQFFPGRMEIADSOR-UHFFFAOYSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid (CID 54586014) is 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is QFFPGRMEIADSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-7-19-15(2)23-21(17-8-5-4-6-9-17)25-22(19)24-18-12-10-16(11-13-18)14-20(26)27/h3-6,8-13H,1,7,14H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 4.55, 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-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 54586014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).