5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

C22H21F6N5O2S — CID 59354565

IUPAC5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C22H21F6N5O2S/c1-33(2)7-3-6-29-18-15(16-4-5-17(36-16)19(34)35)11-30-20(32-18)31-14-9-12(21(23,24)25)8-13(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3,(H,34,35)(H2,29,30,31,32)
InChIKeyFJCVJRGQWPUWDY-UHFFFAOYSA-N
MW533.50 g/mol
LogP6.05
Rot. Bonds9

About 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354565) has the molecular formula C22H21F6N5O2S and a molecular weight of 533.50 g/mol. Its IUPAC name is 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59354565
Molecular FormulaC22H21F6N5O2S
Molecular Weight533.50 g/mol
Exact Mass533.13
IUPAC Name5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C22H21F6N5O2S/c1-33(2)7-3-6-29-18-15(16-4-5-17(36-16)19(34)35)11-30-20(32-18)31-14-9-12(21(23,24)25)8-13(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3,(H,34,35)(H2,29,30,31,32)
InChIKeyFJCVJRGQWPUWDY-UHFFFAOYSA-N
XLogP6.05
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354565) is 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is CN(C)CCCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is FJCVJRGQWPUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5O2S/c1-33(2)7-3-6-29-18-15(16-4-5-17(36-16)19(34)35)11-30-20(32-18)31-14-9-12(21(23,24)25)8-13(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3,(H,34,35)(H2,29,30,31,32).
What are the key properties of 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 533.50 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).