2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

C19H18IN3O3 — CID 58775170

IUPAC2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(I)o2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H18IN3O3/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyFXRXELMSBJEWCN-UHFFFAOYSA-N
MW463.28 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775170) has the molecular formula C19H18IN3O3 and a molecular weight of 463.28 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775170
Molecular FormulaC19H18IN3O3
Molecular Weight463.28 g/mol
Exact Mass463.04
IUPAC Name2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(I)o2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H18IN3O3/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyFXRXELMSBJEWCN-UHFFFAOYSA-N
XLogP4.58
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774922
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774997
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576
2-[4-[[5-ethyl-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775294
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775170) is 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(I)o2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is FXRXELMSBJEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O3/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 463.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).