N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide

C18H13ClFN3O2S — CID 123519902

IUPACN-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(=O)n(Sc3ccc(Cl)cc3)cc2F)cc1
InChIInChI=1S/C18H13ClFN3O2S/c1-11-2-4-12(5-3-11)17(24)21-16-15(20)10-23(18(25)22-16)26-14-8-6-13(19)7-9-14/h2-10H,1H3,(H,21,22,24,25)
InChIKeySRUVGLHYZLUXEW-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.15
Rot. Bonds4

About N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide

N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide (PubChem CID 123519902) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
PubChem CID123519902
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC NameN-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(=O)n(Sc3ccc(Cl)cc3)cc2F)cc1
InChIInChI=1S/C18H13ClFN3O2S/c1-11-2-4-12(5-3-11)17(24)21-16-15(20)10-23(18(25)22-16)26-14-8-6-13(19)7-9-14/h2-10H,1H3,(H,21,22,24,25)
InChIKeySRUVGLHYZLUXEW-UHFFFAOYSA-N
XLogP4.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide (CID 123519902) is N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(=O)n(Sc3ccc(Cl)cc3)cc2F)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is SRUVGLHYZLUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c1-11-2-4-12(5-3-11)17(24)21-16-15(20)10-23(18(25)22-16)26-14-8-6-13(19)7-9-14/h2-10H,1H3,(H,21,22,24,25).
What are the key properties of N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide?
N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 389.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfanyl-5-fluoro-2-oxopyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 123519902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).