2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid

C19H18ClN3O3S — CID 58775572

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)c(O)c1
InChIInChI=1S/C19H18ClN3O3S/c1-3-13-10(2)21-19(15-6-7-16(20)27-15)23-18(13)22-12-5-4-11(8-17(25)26)14(24)9-12/h4-7,9,24H,3,8H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyNGDXDNBQBAPUIQ-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.81
Rot. Bonds6

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

2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid (PubChem CID 58775572) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid
PubChem CID58775572
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)c(O)c1
InChIInChI=1S/C19H18ClN3O3S/c1-3-13-10(2)21-19(15-6-7-16(20)27-15)23-18(13)22-12-5-4-11(8-17(25)26)14(24)9-12/h4-7,9,24H,3,8H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyNGDXDNBQBAPUIQ-UHFFFAOYSA-N
XLogP4.81
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-(methylsulfonylmethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775470
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621
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-(5-chlorothiophen-2-yl)-5-ethyl-6-methyl-N-(2-methyl-3H-1,2-benzoxaborol-6-yl)pyrimidin-4-amine
CID 159753002
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-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
[[C-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-N-methylcarbonimidoyl]amino] formate
CID 167222216
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid (CID 58775572) is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)c(O)c1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid?
The InChIKey is NGDXDNBQBAPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-13-10(2)21-19(15-6-7-16(20)27-15)23-18(13)22-12-5-4-11(8-17(25)26)14(24)9-12/h4-7,9,24H,3,8H2,1-2H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid?
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid has a molecular weight of 403.89 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]-2-hydroxyphenyl]acetic acid is sourced from PubChem (CID 58775572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).