4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine

C13H10Cl2F3N3S — CID 3715625

IUPAC4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(C)c1nc(Sc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H10Cl2F3N3S/c1-21(2)12-19-10(13(16,17)18)6-11(20-12)22-7-3-4-8(14)9(15)5-7/h3-6H,1-2H3
InChIKeyPBAXYVMAJABOJP-UHFFFAOYSA-N
MW368.21 g/mol
LogP5.02
Rot. Bonds3

About 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine

4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 3715625) has the molecular formula C13H10Cl2F3N3S and a molecular weight of 368.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID3715625
Molecular FormulaC13H10Cl2F3N3S
Molecular Weight368.21 g/mol
Exact Mass366.99
IUPAC Name4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(C)c1nc(Sc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H10Cl2F3N3S/c1-21(2)12-19-10(13(16,17)18)6-11(20-12)22-7-3-4-8(14)9(15)5-7/h3-6H,1-2H3
InChIKeyPBAXYVMAJABOJP-UHFFFAOYSA-N
XLogP5.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 3715625) is 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine is CN(C)c1nc(Sc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PBAXYVMAJABOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3S/c1-21(2)12-19-10(13(16,17)18)6-11(20-12)22-7-3-4-8(14)9(15)5-7/h3-6H,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 368.21 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)sulfanyl-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 3715625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).