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

C13H21F3N4S — CID 114565870

IUPAC4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCCSC)cc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4S/c1-3-6-18-12-19-10(13(14,15)16)9-11(20-12)17-7-4-5-8-21-2/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyVOZWTFPHSMBNGP-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.87
Rot. Bonds9

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

4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565870) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565870
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCCSC)cc(C(F)(F)F)n1
InChIInChI=1S/C13H21F3N4S/c1-3-6-18-12-19-10(13(14,15)16)9-11(20-12)17-7-4-5-8-21-2/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyVOZWTFPHSMBNGP-UHFFFAOYSA-N
XLogP3.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.87
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

4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565866
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
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
3-[[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]propane-1-sulfonamide
CID 114564759
4-N-(2,2-dimethylcyclopropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564776
2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935369
6-chloro-N-(5-methylsulfanylpentyl)-4-(trifluoromethyl)pyridin-2-amine
CID 114128759
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-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565870) is 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCCCCSC)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VOZWTFPHSMBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-3-6-18-12-19-10(13(14,15)16)9-11(20-12)17-7-4-5-8-21-2/h9H,3-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).