5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

C13H12ClF3N4O — CID 71576870

IUPAC5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(C(F)(F)F)cc2OC)ncc1Cl
InChIInChI=1S/C13H12ClF3N4O/c1-18-11-8(14)6-19-12(21-11)20-9-4-3-7(13(15,16)17)5-10(9)22-2/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeySMXBTJKMLBXOLB-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.94
Rot. Bonds4

About 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 71576870) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID71576870
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(C(F)(F)F)cc2OC)ncc1Cl
InChIInChI=1S/C13H12ClF3N4O/c1-18-11-8(14)6-19-12(21-11)20-9-4-3-7(13(15,16)17)5-10(9)22-2/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeySMXBTJKMLBXOLB-UHFFFAOYSA-N
XLogP3.94
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Lexibulin
CID 11351021
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine
CID 56966978
5-[(4-Amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 13043128
4-[[4-[4-[(E)-2-cyanovinyl]-2-methoxy-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723685
4-[[4-[2-chloro-4-[(E)-2-cyanovinyl]-6-methoxy-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 16723686
5-[[3-fluoro-2-(fluoromethyl)-8-methoxy-2,4-dimethyl-1H-quinolin-6-yl]methyl]pyrimidine-2,4-diamine
CID 44301059
5-[(8-methoxy-2,2,4-trimethyl-1H-quinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 44301224
N-(4-chloro-2-methoxy-5-methylphenyl)pyrimidin-2-amine
CID 2476363
4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
CID 11418740
4-(2-Methoxy-5-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732426
4-(5-Chloro-2-methoxyanilino)-2-(3-pyridinyl)-6-trifluoromethylpyrimidine
CID 22732469

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 71576870) is 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2ccc(C(F)(F)F)cc2OC)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is SMXBTJKMLBXOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c1-18-11-8(14)6-19-12(21-11)20-9-4-3-7(13(15,16)17)5-10(9)22-2/h3-6H,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 332.71 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(trifluoromethyl)phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).