(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C14H12ClN3O3S — CID 42040603

IUPAC(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C14H12ClN3O3S/c1-22-14-17-6-10(15)11(18-14)13(20)21-7-8-2-4-9(5-3-8)12(16)19/h2-6H,7H2,1H3,(H2,16,19)
InChIKeyGEBXVUCURAIUNH-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.31
Rot. Bonds5

About (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42040603) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42040603
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C14H12ClN3O3S/c1-22-14-17-6-10(15)11(18-14)13(20)21-7-8-2-4-9(5-3-8)12(16)19/h2-6H,7H2,1H3,(H2,16,19)
InChIKeyGEBXVUCURAIUNH-UHFFFAOYSA-N
XLogP2.31
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42040603) is (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCc2ccc(C(N)=O)cc2)n1.
What is the InChIKey of (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is GEBXVUCURAIUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-22-14-17-6-10(15)11(18-14)13(20)21-7-8-2-4-9(5-3-8)12(16)19/h2-6H,7H2,1H3,(H2,16,19).
What are the key properties of (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
(4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 337.79 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).