2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine

C14H12ClF3N4 — CID 112882632

IUPAC2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N4/c1-2-6-19-12-5-7-20-13(22-12)21-11-4-3-9(15)8-10(11)14(16,17)18/h2-5,7-8H,1,6H2,(H2,19,20,21,22)
InChIKeyJWYGGNWJUMRWJJ-UHFFFAOYSA-N
MW328.73 g/mol
LogP4.49
Rot. Bonds5

About 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112882632) has the molecular formula C14H12ClF3N4 and a molecular weight of 328.73 g/mol. Its IUPAC name is 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112882632
Molecular FormulaC14H12ClF3N4
Molecular Weight328.73 g/mol
Exact Mass328.07
IUPAC Name2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1ccnc(Nc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C14H12ClF3N4/c1-2-6-19-12-5-7-20-13(22-12)21-11-4-3-9(15)8-10(11)14(16,17)18/h2-5,7-8H,1,6H2,(H2,19,20,21,22)
InChIKeyJWYGGNWJUMRWJJ-UHFFFAOYSA-N
XLogP4.49
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893270
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
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885975
2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882621
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(prop-2-enylamino)pyrazine-2-carboxamide
CID 109272317
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112901412
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906982
4-N-tert-butyl-2-N-(2,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899779
4-N-[(2-fluorophenyl)methyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891181
2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882580

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112882632) is 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1ccnc(Nc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is JWYGGNWJUMRWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4/c1-2-6-19-12-5-7-20-13(22-12)21-11-4-3-9(15)8-10(11)14(16,17)18/h2-5,7-8H,1,6H2,(H2,19,20,21,22).
What are the key properties of 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 328.73 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).