4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid

C13H10F3N3O2S — CID 2810823

IUPAC4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESNc1nc(SCc2cccc(C(F)(F)F)c2)ncc1C(=O)O
InChIInChI=1S/C13H10F3N3O2S/c14-13(15,16)8-3-1-2-7(4-8)6-22-12-18-5-9(11(20)21)10(17)19-12/h1-5H,6H2,(H,20,21)(H2,17,18,19)
InChIKeyVAAFICIVUZKXQU-UHFFFAOYSA-N
MW329.30 g/mol
LogP3.07
Rot. Bonds4

About 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid

4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 2810823) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID2810823
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESNc1nc(SCc2cccc(C(F)(F)F)c2)ncc1C(=O)O
InChIInChI=1S/C13H10F3N3O2S/c14-13(15,16)8-3-1-2-7(4-8)6-22-12-18-5-9(11(20)21)10(17)19-12/h1-5H,6H2,(H,20,21)(H2,17,18,19)
InChIKeyVAAFICIVUZKXQU-UHFFFAOYSA-N
XLogP3.07
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
4-Amino-2-(4-tert-butyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 801317
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
4-Amino-2-phenylpyrimidine-5-carboxylic acid
CID 824700
Ethyl 4-amino-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 774044
Ethyl 4-amino-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810525
Ethyl 4-amino-2-{[(3-fluorophenyl)methyl]sulfanyl}pyrimidine-5-carboxylate
CID 20913466
Ethyl 4-(3,5-bis-trifluoromethyl-benzylamino)-2-methylsulfanyl-pyrimidine-5-carboxylate
CID 57550987
4-(Benzylamino)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 59625598
2-(3-(Trifluoromethyl)phenyl)pyrimidine-5-carboxylic acid
CID 62755715

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid (CID 2810823) is 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid is Nc1nc(SCc2cccc(C(F)(F)F)c2)ncc1C(=O)O.
What is the InChIKey of 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is VAAFICIVUZKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c14-13(15,16)8-3-1-2-7(4-8)6-22-12-18-5-9(11(20)21)10(17)19-12/h1-5H,6H2,(H,20,21)(H2,17,18,19).
What are the key properties of 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid?
4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 2810823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).