4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid

C19H19N3O3S — CID 58775516

IUPAC4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1c(C)nc(-c2sccc2OC)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19N3O3S/c1-4-14-11(2)20-18(16-15(25-3)9-10-26-16)22-17(14)21-13-7-5-12(6-8-13)19(23)24/h5-10H,4H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyVGVDSURAOJIVSU-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.53
Rot. Bonds6

About 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 58775516) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID58775516
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1c(C)nc(-c2sccc2OC)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H19N3O3S/c1-4-14-11(2)20-18(16-15(25-3)9-10-26-16)22-17(14)21-13-7-5-12(6-8-13)19(23)24/h5-10H,4H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyVGVDSURAOJIVSU-UHFFFAOYSA-N
XLogP4.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic 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
methyl 4-[[5-ethyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]-2-methoxybenzoate
CID 58775388
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
6-[[5-ethyl-2-(furan-3-yl)-6-methylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775254
4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
CID 58775370
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-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
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-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 58775516) is 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCc1c(C)nc(-c2sccc2OC)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is VGVDSURAOJIVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-4-14-11(2)20-18(16-15(25-3)9-10-26-16)22-17(14)21-13-7-5-12(6-8-13)19(23)24/h5-10H,4H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 369.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-2-(3-methoxythiophen-2-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58775516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).