2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine

C16H18ClF3N4 — CID 112924846

IUPAC2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NC(C)(C)C)n1
InChIInChI=1S/C16H18ClF3N4/c1-9-7-13(23-14(21-9)24-15(2,3)4)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24)
InChIKeyPGPCVBUFODQKOT-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.41
Rot. Bonds3

About 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine

2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112924846) has the molecular formula C16H18ClF3N4 and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112924846
Molecular FormulaC16H18ClF3N4
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NC(C)(C)C)n1
InChIInChI=1S/C16H18ClF3N4/c1-9-7-13(23-14(21-9)24-15(2,3)4)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24)
InChIKeyPGPCVBUFODQKOT-UHFFFAOYSA-N
XLogP5.41
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.80
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112913100
2-N-tert-butyl-4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924847
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906981
2-N-tert-butyl-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112924811
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912741
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112924300
4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112863845
2-N-tert-butyl-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112924762
N-(3,4-dichlorophenyl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80926388
N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
CID 109373874
2-N-tert-butyl-4-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899845

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine (CID 112924846) is 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PGPCVBUFODQKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4/c1-9-7-13(23-14(21-9)24-15(2,3)4)22-10-5-6-12(17)11(8-10)16(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24).
What are the key properties of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 358.80 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112924846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).