5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine

C17H10Cl2F3N3S — CID 2745956

IUPAC5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESCc1nc(-c2ccc(C(F)(F)F)cn2)nc(Sc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C17H10Cl2F3N3S/c1-9-14(19)16(26-12-5-3-11(18)4-6-12)25-15(24-9)13-7-2-10(8-23-13)17(20,21)22/h2-8H,1H3
InChIKeyCUMHANHZGCVBJJ-UHFFFAOYSA-N
MW416.26 g/mol
LogP6.32
Rot. Bonds3

About 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine

5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine (PubChem CID 2745956) has the molecular formula C17H10Cl2F3N3S and a molecular weight of 416.26 g/mol. Its IUPAC name is 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
PubChem CID2745956
Molecular FormulaC17H10Cl2F3N3S
Molecular Weight416.26 g/mol
Exact Mass414.99
IUPAC Name5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
SMILESCc1nc(-c2ccc(C(F)(F)F)cn2)nc(Sc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C17H10Cl2F3N3S/c1-9-14(19)16(26-12-5-3-11(18)4-6-12)25-15(24-9)13-7-2-10(8-23-13)17(20,21)22/h2-8H,1H3
InChIKeyCUMHANHZGCVBJJ-UHFFFAOYSA-N
XLogP6.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The IUPAC name of 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine (CID 2745956) is 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine is Cc1nc(-c2ccc(C(F)(F)F)cn2)nc(Sc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
The InChIKey is CUMHANHZGCVBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3S/c1-9-14(19)16(26-12-5-3-11(18)4-6-12)25-15(24-9)13-7-2-10(8-23-13)17(20,21)22/h2-8H,1H3.
What are the key properties of 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine?
5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine has a molecular weight of 416.26 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chlorophenyl)sulfanyl-6-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 2745956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).