4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine

C17H12ClF3N4O — CID 22541271

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
SMILESNc1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Oc1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-12-7-6-10(17(19,20)21)8-13(12)25-15-14(22)16(24-9-23-15)26-11-4-2-1-3-5-11/h1-9H,22H2,(H,23,24,25)
InChIKeyMSXOUFLRTZISPA-UHFFFAOYSA-N
MW380.76 g/mol
LogP5.27
Rot. Bonds4

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine (PubChem CID 22541271) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
PubChem CID22541271
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
SMILESNc1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Oc1ccccc1
InChIInChI=1S/C17H12ClF3N4O/c18-12-7-6-10(17(19,20)21)8-13(12)25-15-14(22)16(24-9-23-15)26-11-4-2-1-3-5-11/h1-9H,22H2,(H,23,24,25)
InChIKeyMSXOUFLRTZISPA-UHFFFAOYSA-N
XLogP5.27
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylquinolin-8-yl)oxypyrimidine-4,5-diamine
CID 22541174
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-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19153230
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19147998
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22541281
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479098

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine (CID 22541271) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine is Nc1c(Nc2cc(C(F)(F)F)ccc2Cl)ncnc1Oc1ccccc1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine?
The InChIKey is MSXOUFLRTZISPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-12-7-6-10(17(19,20)21)8-13(12)25-15-14(22)16(24-9-23-15)26-11-4-2-1-3-5-11/h1-9H,22H2,(H,23,24,25).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine has a molecular weight of 380.76 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine is sourced from PubChem (CID 22541271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).