4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C14H14ClF3N4O — CID 112885975

IUPAC4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N4O/c1-23-7-6-20-13-19-5-4-12(22-13)21-11-3-2-9(15)8-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyFHOZWXYDIRCBGO-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.95
Rot. Bonds6

About 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 112885975) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID112885975
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H14ClF3N4O/c1-23-7-6-20-13-19-5-4-12(22-13)21-11-3-2-9(15)8-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyFHOZWXYDIRCBGO-UHFFFAOYSA-N
XLogP3.95
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112883125
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891621
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882632
4-N-[(4-chlorophenyl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885863
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893270
4-N-(2,5-dichlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80769305
4-N-(2,4-dichlorophenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887250
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311831
4-N-(5-chloro-2-methoxyphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80763652
2-N-tert-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924847
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906982
3-N-(2-methoxyethyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112943606

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 112885975) is 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1nccc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is FHOZWXYDIRCBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-23-7-6-20-13-19-5-4-12(22-13)21-11-3-2-9(15)8-10(11)14(16,17)18/h2-5,8H,6-7H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 346.74 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112885975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).