2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

C18H15BrFN3O3S — CID 58774916

IUPAC2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESCc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2F)c1CO
InChIInChI=1S/C18H15BrFN3O3S/c1-9-11(8-24)17(23-18(21-9)14-4-5-15(19)27-14)22-13-3-2-10(6-12(13)20)7-16(25)26/h2-6,24H,7-8H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyWKRZRIZKQWONGB-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid

2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (PubChem CID 58774916) has the molecular formula C18H15BrFN3O3S and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
PubChem CID58774916
Molecular FormulaC18H15BrFN3O3S
Molecular Weight452.31 g/mol
Exact Mass451.00
IUPAC Name2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
SMILESCc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2F)c1CO
InChIInChI=1S/C18H15BrFN3O3S/c1-9-11(8-24)17(23-18(21-9)14-4-5-15(19)27-14)22-13-3-2-10(6-12(13)20)7-16(25)26/h2-6,24H,7-8H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyWKRZRIZKQWONGB-UHFFFAOYSA-N
XLogP4.28
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid with MolForge

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Related Compounds

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-(4-bromo-2-methylanilino)-3-fluorophenyl]acetic acid
CID 84611404
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-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576
2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
CID 84611405
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
2-[4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-(methylsulfonylmethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775470
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
2-[3-fluoro-4-(2-methylanilino)phenyl]acetic acid
CID 82300980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid (CID 58774916) is 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is Cc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2F)c1CO.
What is the InChIKey of 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
The InChIKey is WKRZRIZKQWONGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O3S/c1-9-11(8-24)17(23-18(21-9)14-4-5-15(19)27-14)22-13-3-2-10(6-12(13)20)7-16(25)26/h2-6,24H,7-8H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid?
2-[4-[[2-(5-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid has a molecular weight of 452.31 g/mol, XLogP of 4.28, 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-bromothiophen-2-yl)-5-(hydroxymethyl)-6-methylpyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 58774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).