4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine

C12H18F3N3OS — CID 114566851

IUPAC4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCNc1nc(SCCCOC)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3OS/c1-3-5-16-11-17-9(12(13,14)15)8-10(18-11)20-7-4-6-19-2/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyZYCFAUBIDMLXBC-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.45
Rot. Bonds8

About 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine

4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566851) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566851
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCNc1nc(SCCCOC)cc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3OS/c1-3-5-16-11-17-9(12(13,14)15)8-10(18-11)20-7-4-6-19-2/h8H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyZYCFAUBIDMLXBC-UHFFFAOYSA-N
XLogP3.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(2-methoxyethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566738
6-(3-methoxypropylsulfanyl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 102720359
4-(2-methoxyethoxy)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566221
4-(cyclopentylmethylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566838
[4-propylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567865
N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775212
4-[2-(dimethylamino)ethylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566898
4-(3-methoxypropylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80889975
4-(2-methoxyethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566736
6-(3-methoxypropylsulfanyl)-N-propylpyrazin-2-amine
CID 80890057
N-ethyl-4-(2-methylsulfonylethylsulfanyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566632
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566851) is 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine is CCCNc1nc(SCCCOC)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZYCFAUBIDMLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-3-5-16-11-17-9(12(13,14)15)8-10(18-11)20-7-4-6-19-2/h8H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 309.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).