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

C18H16ClN3OS — CID 18858836

IUPAC4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(SC)nc1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H16ClN3OS/c1-3-22(15-10-6-8-12-7-4-5-9-13(12)15)17(23)14-11-20-18(24-2)21-16(14)19/h4-11H,3H2,1-2H3
InChIKeyHYASTOOZFCXIEP-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.67
Rot. Bonds4

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

4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide (PubChem CID 18858836) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide
PubChem CID18858836
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(SC)nc1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H16ClN3OS/c1-3-22(15-10-6-8-12-7-4-5-9-13(12)15)17(23)14-11-20-18(24-2)21-16(14)19/h4-11H,3H2,1-2H3
InChIKeyHYASTOOZFCXIEP-UHFFFAOYSA-N
XLogP4.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide (CID 18858836) is 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide is CCN(C(=O)c1cnc(SC)nc1Cl)c1cccc2ccccc12.
What is the InChIKey of 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide?
The InChIKey is HYASTOOZFCXIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-3-22(15-10-6-8-12-7-4-5-9-13(12)15)17(23)14-11-20-18(24-2)21-16(14)19/h4-11H,3H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide?
4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide has a molecular weight of 357.87 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 18858836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).