4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

C14H12Cl2F3N3S — CID 1483220

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(SCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H12Cl2F3N3S/c1-2-20-13-21-11(14(17,18)19)6-12(22-13)23-7-8-3-4-9(15)10(16)5-8/h3-6H,2,7H2,1H3,(H,20,21,22)
InChIKeyDZAJJHKAKLLEOU-UHFFFAOYSA-N
MW382.24 g/mol
LogP5.53
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine

4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 1483220) has the molecular formula C14H12Cl2F3N3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID1483220
Molecular FormulaC14H12Cl2F3N3S
Molecular Weight382.24 g/mol
Exact Mass381.01
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(SCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H12Cl2F3N3S/c1-2-20-13-21-11(14(17,18)19)6-12(22-13)23-7-8-3-4-9(15)10(16)5-8/h3-6H,2,7H2,1H3,(H,20,21,22)
InChIKeyDZAJJHKAKLLEOU-UHFFFAOYSA-N
XLogP5.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.24
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 1483220) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is CCNc1nc(SCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DZAJJHKAKLLEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3S/c1-2-20-13-21-11(14(17,18)19)6-12(22-13)23-7-8-3-4-9(15)10(16)5-8/h3-6H,2,7H2,1H3,(H,20,21,22).
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 382.24 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 1483220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).