4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C17H18ClF3N4O — CID 112912741

IUPAC4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NCC2CCCO2)n1
InChIInChI=1S/C17H18ClF3N4O/c1-10-7-15(25-16(23-10)22-9-12-3-2-6-26-12)24-11-4-5-14(18)13(8-11)17(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,22,23,24,25)
InChIKeyLTJSSHLYTGTENL-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.79
Rot. Bonds5

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112912741) has the molecular formula C17H18ClF3N4O and a molecular weight of 386.81 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112912741
Molecular FormulaC17H18ClF3N4O
Molecular Weight386.81 g/mol
Exact Mass386.11
IUPAC Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NCC2CCCO2)n1
InChIInChI=1S/C17H18ClF3N4O/c1-10-7-15(25-16(23-10)22-9-12-3-2-6-26-12)24-11-4-5-14(18)13(8-11)17(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,22,23,24,25)
InChIKeyLTJSSHLYTGTENL-UHFFFAOYSA-N
XLogP4.79
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912686
2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924846
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112912524
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-[2-(dimethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112913100
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912417
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906981
4-N-[(4-fluorophenyl)methyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912596
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912581

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112912741) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(NCC2CCCO2)n1.
What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is LTJSSHLYTGTENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O/c1-10-7-15(25-16(23-10)22-9-12-3-2-6-26-12)24-11-4-5-14(18)13(8-11)17(19,20)21/h4-5,7-8,12H,2-3,6,9H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 386.81 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112912741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).