(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate

C14H12BrClN2O2S — CID 27150715

IUPAC(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate
SMILESCCCSc1ncc(Cl)c(C(=O)Oc2ccc(Br)cc2)n1
InChIInChI=1S/C14H12BrClN2O2S/c1-2-7-21-14-17-8-11(16)12(18-14)13(19)20-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3
InChIKeyBAILNYDNCVZVOY-UHFFFAOYSA-N
MW387.69 g/mol
LogP4.61
Rot. Bonds5

About (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate

(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate (PubChem CID 27150715) has the molecular formula C14H12BrClN2O2S and a molecular weight of 387.69 g/mol. Its IUPAC name is (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate
PubChem CID27150715
Molecular FormulaC14H12BrClN2O2S
Molecular Weight387.69 g/mol
Exact Mass385.95
IUPAC Name(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate
SMILESCCCSc1ncc(Cl)c(C(=O)Oc2ccc(Br)cc2)n1
InChIInChI=1S/C14H12BrClN2O2S/c1-2-7-21-14-17-8-11(16)12(18-14)13(19)20-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3
InChIKeyBAILNYDNCVZVOY-UHFFFAOYSA-N
XLogP4.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate (CID 27150715) is (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate is CCCSc1ncc(Cl)c(C(=O)Oc2ccc(Br)cc2)n1.
What is the InChIKey of (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate?
The InChIKey is BAILNYDNCVZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2S/c1-2-7-21-14-17-8-11(16)12(18-14)13(19)20-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3.
What are the key properties of (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate?
(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate has a molecular weight of 387.69 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 27150715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).