5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine

C14H13BrCl2N2S — CID 66293358

IUPAC5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
SMILESCCCc1nc(CSc2ccc(Cl)cc2)nc(Cl)c1Br
InChIInChI=1S/C14H13BrCl2N2S/c1-2-3-11-13(15)14(17)19-12(18-11)8-20-10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyDVVCRXYPJOGCGN-UHFFFAOYSA-N
MW392.15 g/mol
LogP5.79
Rot. Bonds5

About 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine

5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine (PubChem CID 66293358) has the molecular formula C14H13BrCl2N2S and a molecular weight of 392.15 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
PubChem CID66293358
Molecular FormulaC14H13BrCl2N2S
Molecular Weight392.15 g/mol
Exact Mass389.94
IUPAC Name5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine
SMILESCCCc1nc(CSc2ccc(Cl)cc2)nc(Cl)c1Br
InChIInChI=1S/C14H13BrCl2N2S/c1-2-3-11-13(15)14(17)19-12(18-11)8-20-10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3
InChIKeyDVVCRXYPJOGCGN-UHFFFAOYSA-N
XLogP5.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.15
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine (CID 66293358) is 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine is CCCc1nc(CSc2ccc(Cl)cc2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine?
The InChIKey is DVVCRXYPJOGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2S/c1-2-3-11-13(15)14(17)19-12(18-11)8-20-10-6-4-9(16)5-7-10/h4-7H,2-3,8H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine?
5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine has a molecular weight of 392.15 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]-6-propylpyrimidine is sourced from PubChem (CID 66293358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).