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

C21H24N4O3S — CID 58775576

IUPAC2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2cc(NCCO)cs2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H24N4O3S/c1-3-17-13(2)23-21(18-11-16(12-29-18)22-8-9-26)25-20(17)24-15-6-4-14(5-7-15)10-19(27)28/h4-7,11-12,22,26H,3,8-10H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyOAEOKYRSLSPWFD-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.85
Rot. Bonds9

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

2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775576) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775576
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2cc(NCCO)cs2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H24N4O3S/c1-3-17-13(2)23-21(18-11-16(12-29-18)22-8-9-26)25-20(17)24-15-6-4-14(5-7-15)10-19(27)28/h4-7,11-12,22,26H,3,8-10H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyOAEOKYRSLSPWFD-UHFFFAOYSA-N
XLogP3.85
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
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-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
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-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-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775170
2-[4-[[5-ethyl-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774889
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-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775576) is 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2cc(NCCO)cs2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is OAEOKYRSLSPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-17-13(2)23-21(18-11-16(12-29-18)22-8-9-26)25-20(17)24-15-6-4-14(5-7-15)10-19(27)28/h4-7,11-12,22,26H,3,8-10H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 412.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).