4-chloro-2-methylsulfanylpyrimidine-5-carboxamide

C6H6ClN3OS — CID 18858762

IUPAC4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(Cl)n1
InChIInChI=1S/C6H6ClN3OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3,(H2,8,11)
InChIKeyGASBUQFXFUDGLC-UHFFFAOYSA-N
MW203.65 g/mol
LogP0.95
Rot. Bonds2

About 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide

4-chloro-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 18858762) has the molecular formula C6H6ClN3OS and a molecular weight of 203.65 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID18858762
Molecular FormulaC6H6ClN3OS
Molecular Weight203.65 g/mol
Exact Mass202.99
IUPAC Name4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(N)=O)c(Cl)n1
InChIInChI=1S/C6H6ClN3OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3,(H2,8,11)
InChIKeyGASBUQFXFUDGLC-UHFFFAOYSA-N
XLogP0.95
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide (CID 18858762) is 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(N)=O)c(Cl)n1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is GASBUQFXFUDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3OS/c1-12-6-9-2-3(5(8)11)4(7)10-6/h2H,1H3,(H2,8,11).
What are the key properties of 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
4-chloro-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 203.65 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18858762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).