2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

C22H25N3O3S — CID 58775327

IUPAC2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(OC(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H25N3O3S/c1-5-17-14(4)23-22(18-10-11-20(29-18)28-13(2)3)25-21(17)24-16-8-6-15(7-9-16)12-19(26)27/h6-11,13H,5,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyDMLMYZRZKZUBCH-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.23
Rot. Bonds8

About 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775327) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775327
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(OC(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H25N3O3S/c1-5-17-14(4)23-22(18-10-11-20(29-18)28-13(2)3)25-21(17)24-16-8-6-15(7-9-16)12-19(26)27/h6-11,13H,5,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyDMLMYZRZKZUBCH-UHFFFAOYSA-N
XLogP5.23
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
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-(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-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-[[2-[5-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
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
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-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775327) is 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(OC(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is DMLMYZRZKZUBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-17-14(4)23-22(18-10-11-20(29-18)28-13(2)3)25-21(17)24-16-8-6-15(7-9-16)12-19(26)27/h6-11,13H,5,12H2,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 411.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).