5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide

C16H12ClN3OS — CID 2306931

IUPAC5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C16H12ClN3OS/c1-22-16-18-9-12(17)14(20-16)15(21)19-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3,(H,19,21)
InChIKeyFXIUWRHUNXGBBS-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.26
Rot. Bonds3

About 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide (PubChem CID 2306931) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide
PubChem CID2306931
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C16H12ClN3OS/c1-22-16-18-9-12(17)14(20-16)15(21)19-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3,(H,19,21)
InChIKeyFXIUWRHUNXGBBS-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide (CID 2306931) is 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide?
The InChIKey is FXIUWRHUNXGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-22-16-18-9-12(17)14(20-16)15(21)19-13-8-4-6-10-5-2-3-7-11(10)13/h2-9H,1H3,(H,19,21).
What are the key properties of 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide has a molecular weight of 329.81 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 2306931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).