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

C21H21N3O2S — CID 54583103

IUPAC2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-5-17-14(3)22-21(18-11-6-13(2)27-18)24-20(17)23-16-9-7-15(8-10-16)12-19(25)26/h4,6-11H,1,5,12H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeyNPNUFIXGALUZRZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.92
Rot. Bonds7

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

2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54583103) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54583103
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O2S/c1-4-5-17-14(3)22-21(18-11-6-13(2)27-18)24-20(17)23-16-9-7-15(8-10-16)12-19(25)26/h4,6-11H,1,5,12H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeyNPNUFIXGALUZRZ-UHFFFAOYSA-N
XLogP4.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.92
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 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 54583103) is 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is NPNUFIXGALUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-5-17-14(3)22-21(18-11-6-13(2)27-18)24-20(17)23-16-9-7-15(8-10-16)12-19(25)26/h4,6-11H,1,5,12H2,2-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 379.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54583103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).