4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine

C17H12Cl2N2S — CID 2765529

IUPAC4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine
SMILESClc1ccc(SCc2cc(Cl)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12Cl2N2S/c18-13-6-8-15(9-7-13)22-11-14-10-16(19)21-17(20-14)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyMSRIEPUCMOLKEE-UHFFFAOYSA-N
MW347.27 g/mol
LogP5.74
Rot. Bonds4

About 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine

4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine (PubChem CID 2765529) has the molecular formula C17H12Cl2N2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine
PubChem CID2765529
Molecular FormulaC17H12Cl2N2S
Molecular Weight347.27 g/mol
Exact Mass346.01
IUPAC Name4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine
SMILESClc1ccc(SCc2cc(Cl)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H12Cl2N2S/c18-13-6-8-15(9-7-13)22-11-14-10-16(19)21-17(20-14)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyMSRIEPUCMOLKEE-UHFFFAOYSA-N
XLogP5.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.27
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine?
The IUPAC name of 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine (CID 2765529) is 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine?
The canonical SMILES for 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine is Clc1ccc(SCc2cc(Cl)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine?
The InChIKey is MSRIEPUCMOLKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2S/c18-13-6-8-15(9-7-13)22-11-14-10-16(19)21-17(20-14)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine?
4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine has a molecular weight of 347.27 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-2-phenylpyrimidine is sourced from PubChem (CID 2765529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).