1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C21H14ClF3N6OS — CID 71610747

IUPAC1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncncc1-c1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cs1
InChIInChI=1S/C21H14ClF3N6OS/c22-16-5-4-13(7-15(16)21(23,24)25)30-20(32)29-12-3-1-2-11(6-12)17-9-33-19(31-17)14-8-27-10-28-18(14)26/h1-10H,(H2,26,27,28)(H2,29,30,32)
InChIKeyOFCKBRKAWUEPFT-UHFFFAOYSA-N
MW490.90 g/mol
LogP6.17
Rot. Bonds4

About 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 71610747) has the molecular formula C21H14ClF3N6OS and a molecular weight of 490.90 g/mol. Its IUPAC name is 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID71610747
Molecular FormulaC21H14ClF3N6OS
Molecular Weight490.90 g/mol
Exact Mass490.06
IUPAC Name1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncncc1-c1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cs1
InChIInChI=1S/C21H14ClF3N6OS/c22-16-5-4-13(7-15(16)21(23,24)25)30-20(32)29-12-3-1-2-11(6-12)17-9-33-19(31-17)14-8-27-10-28-18(14)26/h1-10H,(H2,26,27,28)(H2,29,30,32)
InChIKeyOFCKBRKAWUEPFT-UHFFFAOYSA-N
XLogP6.17
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.90
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea 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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286137
1-[3-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139489278
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)urea
CID 121033129
1-(2-chlorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086468
1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286135
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4020235
1-(4-tert-butylphenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086466
[3-(2-amino-5-fluoro-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 59708640
2-chloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108770274
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791500
N-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 28865303
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 71610747) is 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1ncncc1-c1nc(-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cs1.
What is the InChIKey of 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OFCKBRKAWUEPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6OS/c22-16-5-4-13(7-15(16)21(23,24)25)30-20(32)29-12-3-1-2-11(6-12)17-9-33-19(31-17)14-8-27-10-28-18(14)26/h1-10H,(H2,26,27,28)(H2,29,30,32).
What are the key properties of 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 490.90 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71610747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).