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

C19H16F3N3O2S — CID 146624138

IUPAC5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCc1ccc(CCNc2cc(-c3cc(C(F)(F)F)c(C(=O)O)s3)ncn2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-11-2-4-12(5-3-11)6-7-23-16-9-14(24-10-25-16)15-8-13(19(20,21)22)17(28-15)18(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLPFYUIPLZGZGIH-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.89
Rot. Bonds6

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

5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 146624138) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID146624138
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCc1ccc(CCNc2cc(-c3cc(C(F)(F)F)c(C(=O)O)s3)ncn2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-11-2-4-12(5-3-11)6-7-23-16-9-14(24-10-25-16)15-8-13(19(20,21)22)17(28-15)18(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyLPFYUIPLZGZGIH-UHFFFAOYSA-N
XLogP4.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
US8759366, 4-{1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]ethyl}benzoic acid
CID 67432918
3-(4-(Benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)benzoic acid
CID 44406487
4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127026465
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
CID 127027088
3-[[5-[4-[4-(Trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]thiophen-2-yl]methylamino]benzoic acid
CID 53303488
US9969726, Example 112
CID 118577275

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 146624138) is 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is Cc1ccc(CCNc2cc(-c3cc(C(F)(F)F)c(C(=O)O)s3)ncn2)cc1.
What is the InChIKey of 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is LPFYUIPLZGZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-11-2-4-12(5-3-11)6-7-23-16-9-14(24-10-25-16)15-8-13(19(20,21)22)17(28-15)18(26)27/h2-5,8-10H,6-7H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 146624138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).