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

C21H21N3O4S — CID 58775437

IUPAC2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(C(=O)OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O4S/c1-4-15-12(2)22-20(16-9-10-17(29-16)21(27)28-3)24-19(15)23-14-7-5-13(6-8-14)11-18(25)26/h5-10H,4,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyUTFPEUYTOVJVFI-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.23
Rot. Bonds7

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

2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775437) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775437
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(C(=O)OC)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O4S/c1-4-15-12(2)22-20(16-9-10-17(29-16)21(27)28-3)24-19(15)23-14-7-5-13(6-8-14)11-18(25)26/h5-10H,4,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyUTFPEUYTOVJVFI-UHFFFAOYSA-N
XLogP4.23
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
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-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774997
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
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
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
2-[4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-(methylsulfonylmethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775470
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775437) is 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(C(=O)OC)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is UTFPEUYTOVJVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-15-12(2)22-20(16-9-10-17(29-16)21(27)28-3)24-19(15)23-14-7-5-13(6-8-14)11-18(25)26/h5-10H,4,11H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).