4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H19F3N4OS — CID 114565866

IUPAC4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCS(C)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-3-5-17-11-18-9(12(13,14)15)8-10(19-11)16-6-4-7-21(2)20/h8H,3-7H2,1-2H3,(H2,16,17,18,19)
InChIKeyFDJYTANOXNRZJC-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.50
Rot. Bonds8

About 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565866) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565866
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCS(C)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H19F3N4OS/c1-3-5-17-11-18-9(12(13,14)15)8-10(19-11)16-6-4-7-21(2)20/h8H,3-7H2,1-2H3,(H2,16,17,18,19)
InChIKeyFDJYTANOXNRZJC-UHFFFAOYSA-N
XLogP2.50
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.50
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-methyl-4-N-(3-methylsulfinylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565868
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870
6-methyl-4-N-(2-methylsulfinylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 113480698
3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
CID 114564759
3-methyl-3-[[2-(propylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114565961
3-[[2-(propylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 114565668
4-N-(2,2-dimethylcyclopropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564776
3-[[2-(propylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butanamide
CID 114565928
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 107298718
4-N-morpholin-4-yl-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565646
4-N-(oxan-4-yl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564199

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565866) is 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCCCS(C)=O)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FDJYTANOXNRZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-3-5-17-11-18-9(12(13,14)15)8-10(19-11)16-6-4-7-21(2)20/h8H,3-7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 324.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).