5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

C14H11ClN4OS — CID 43052194

IUPAC5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H11ClN4OS/c1-21-14-17-8-11(15)12(19-14)13(20)18-10-4-2-9(3-5-10)6-7-16/h2-5,8H,6H2,1H3,(H,18,20)
InChIKeyAOVANVYZORAQFM-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.17
Rot. Bonds4

About 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 43052194) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID43052194
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H11ClN4OS/c1-21-14-17-8-11(15)12(19-14)13(20)18-10-4-2-9(3-5-10)6-7-16/h2-5,8H,6H2,1H3,(H,18,20)
InChIKeyAOVANVYZORAQFM-UHFFFAOYSA-N
XLogP3.17
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 43052194) is 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccc(CC#N)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is AOVANVYZORAQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-21-14-17-8-11(15)12(19-14)13(20)18-10-4-2-9(3-5-10)6-7-16/h2-5,8H,6H2,1H3,(H,18,20).
What are the key properties of 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 318.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 43052194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).