2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

C18H15Br2N3O3S — CID 143331873

IUPAC2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCOc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H15Br2N3O3S/c1-9-15(26-2)18(22-11-5-3-10(4-6-11)7-14(24)25)23-17(21-9)13-8-12(19)16(20)27-13/h3-6,8H,7H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyGWNMJFMVNLZXOF-UHFFFAOYSA-N
MW513.21 g/mol
LogP5.42
Rot. Bonds6

About 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 143331873) has the molecular formula C18H15Br2N3O3S and a molecular weight of 513.21 g/mol. Its IUPAC name is 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID143331873
Molecular FormulaC18H15Br2N3O3S
Molecular Weight513.21 g/mol
Exact Mass510.92
IUPAC Name2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCOc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H15Br2N3O3S/c1-9-15(26-2)18(22-11-5-3-10(4-6-11)7-14(24)25)23-17(21-9)13-8-12(19)16(20)27-13/h3-6,8H,7H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyGWNMJFMVNLZXOF-UHFFFAOYSA-N
XLogP5.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.21
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
4-[[2-(4,5-dibromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]benzamide
CID 58775370
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774889
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
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-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
2-[4-[[5-ethyl-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
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-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 143331873) is 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is COc1c(C)nc(-c2cc(Br)c(Br)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is GWNMJFMVNLZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O3S/c1-9-15(26-2)18(22-11-5-3-10(4-6-11)7-14(24)25)23-17(21-9)13-8-12(19)16(20)27-13/h3-6,8H,7H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 513.21 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4,5-dibromothiophen-2-yl)-5-methoxy-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 143331873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).