3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C18H16FN3O2S — CID 135380572

IUPAC3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCNc2cc(-c3cc(F)c(C(=O)O)s3)ncn2)cc1
InChIInChI=1S/C18H16FN3O2S/c1-11-2-4-12(5-3-11)6-7-20-16-9-14(21-10-22-16)15-8-13(19)17(25-15)18(23)24/h2-5,8-10H,6-7H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyNJHSRNGDZGANPF-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.01
Rot. Bonds6

About 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135380572) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135380572
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCNc2cc(-c3cc(F)c(C(=O)O)s3)ncn2)cc1
InChIInChI=1S/C18H16FN3O2S/c1-11-2-4-12(5-3-11)6-7-20-16-9-14(21-10-22-16)15-8-13(19)17(25-15)18(23)24/h2-5,8-10H,6-7H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyNJHSRNGDZGANPF-UHFFFAOYSA-N
XLogP4.01
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135380572) is 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is Cc1ccc(CCNc2cc(-c3cc(F)c(C(=O)O)s3)ncn2)cc1.
What is the InChIKey of 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is NJHSRNGDZGANPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-11-2-4-12(5-3-11)6-7-20-16-9-14(21-10-22-16)15-8-13(19)17(25-15)18(23)24/h2-5,8-10H,6-7H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135380572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).