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

C21H21N3O3S — CID 58775497

IUPAC2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(C(C)=O)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-16-12(2)22-21(18-10-9-17(28-18)13(3)25)24-20(16)23-15-7-5-14(6-8-15)11-19(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyAWVIBBLNGNSEEI-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.65
Rot. Bonds7

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

2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775497) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775497
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(C(C)=O)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3S/c1-4-16-12(2)22-21(18-10-9-17(28-18)13(3)25)24-20(16)23-15-7-5-14(6-8-15)11-19(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)(H,22,23,24)
InChIKeyAWVIBBLNGNSEEI-UHFFFAOYSA-N
XLogP4.65
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
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-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
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-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576
2-[4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-(methylsulfonylmethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775497) is 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(C(C)=O)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is AWVIBBLNGNSEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-16-12(2)22-21(18-10-9-17(28-18)13(3)25)24-20(16)23-15-7-5-14(6-8-15)11-19(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)(H,22,23,24).
What are the key properties of 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).