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

C21H21N3O3S — CID 54585044

IUPAC2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-5-16-13(2)22-21(17-10-11-19(27-3)28-17)24-20(16)23-15-8-6-14(7-9-15)12-18(25)26/h4,6-11H,1,5,12H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeyZMAUDELELCYNKX-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.62
Rot. Bonds8

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

2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54585044) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54585044
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-5-16-13(2)22-21(17-10-11-19(27-3)28-17)24-20(16)23-15-8-6-14(7-9-15)12-18(25)26/h4,6-11H,1,5,12H2,2-3H3,(H,25,26)(H,22,23,24)
InChIKeyZMAUDELELCYNKX-UHFFFAOYSA-N
XLogP4.62
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 54585044) is 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is ZMAUDELELCYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-5-16-13(2)22-21(17-10-11-19(27-3)28-17)24-20(16)23-15-8-6-14(7-9-15)12-18(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-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54585044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).