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

C23H23N3O3 — CID 54586015

IUPAC2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H23N3O3/c1-4-5-20-15(2)24-22(17-8-12-19(29-3)13-9-17)26-23(20)25-18-10-6-16(7-11-18)14-21(27)28/h4,6-13H,1,5,14H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyBGZQSZZZEVNBPB-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.56
Rot. Bonds8

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

2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54586015) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54586015
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C23H23N3O3/c1-4-5-20-15(2)24-22(17-8-12-19(29-3)13-9-17)26-23(20)25-18-10-6-16(7-11-18)14-21(27)28/h4,6-13H,1,5,14H2,2-3H3,(H,27,28)(H,24,25,26)
InChIKeyBGZQSZZZEVNBPB-UHFFFAOYSA-N
XLogP4.56
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.56
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-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 54586015) is 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is BGZQSZZZEVNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-4-5-20-15(2)24-22(17-8-12-19(29-3)13-9-17)26-23(20)25-18-10-6-16(7-11-18)14-21(27)28/h4,6-13H,1,5,14H2,2-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 389.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-methoxyphenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54586015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).