4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine

C21H15ClF3N5O — CID 22541174

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
SMILESCc1ccc2cccc(Oc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)c2n1
InChIInChI=1S/C21H15ClF3N5O/c1-11-5-6-12-3-2-4-16(18(12)29-11)31-20-17(26)19(27-10-28-20)30-15-9-13(21(23,24)25)7-8-14(15)22/h2-10H,26H2,1H3,(H,27,28,30)
InChIKeyRBRLHPHGSGWTSX-UHFFFAOYSA-N
MW445.83 g/mol
LogP6.12
Rot. Bonds4

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine (PubChem CID 22541174) has the molecular formula C21H15ClF3N5O and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
PubChem CID22541174
Molecular FormulaC21H15ClF3N5O
Molecular Weight445.83 g/mol
Exact Mass445.09
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
SMILESCc1ccc2cccc(Oc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)c2n1
InChIInChI=1S/C21H15ClF3N5O/c1-11-5-6-12-3-2-4-16(18(12)29-11)31-20-17(26)19(27-10-28-20)30-15-9-13(21(23,24)25)7-8-14(15)22/h2-10H,26H2,1H3,(H,27,28,30)
InChIKeyRBRLHPHGSGWTSX-UHFFFAOYSA-N
XLogP6.12
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,5-dichlorophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141921
4-N-(3-chloro-4-fluorophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141993
4-N-(2,4-dimethylphenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141896
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5-diamine
CID 19144945
4-N-(4-bromophenyl)-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 19141939
N-[4-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]phenyl]acetamide
CID 19141998
ethyl 3-[[5-amino-6-(2-methylquinolin-8-yl)oxypyrimidin-4-yl]amino]benzoate
CID 19142000
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-N-(2-methylquinolin-8-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19144947
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine (CID 22541174) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine is Cc1ccc2cccc(Oc3ncnc(Nc4cc(C(F)(F)F)ccc4Cl)c3N)c2n1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine?
The InChIKey is RBRLHPHGSGWTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O/c1-11-5-6-12-3-2-4-16(18(12)29-11)31-20-17(26)19(27-10-28-20)30-15-9-13(21(23,24)25)7-8-14(15)22/h2-10H,26H2,1H3,(H,27,28,30).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine has a molecular weight of 445.83 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine is sourced from PubChem (CID 22541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).