5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide

C20H19Cl2N3O2S — CID 2983208

IUPAC5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1
InChIInChI=1S/C20H19Cl2N3O2S/c1-2-10-28-20-23-11-17(22)18(24-20)19(26)25(13-16-4-3-9-27-16)12-14-5-7-15(21)8-6-14/h3-9,11H,2,10,12-13H2,1H3
InChIKeyPLXABFCLCUCJCM-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.72
Rot. Bonds8

About 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 2983208) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID2983208
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1
InChIInChI=1S/C20H19Cl2N3O2S/c1-2-10-28-20-23-11-17(22)18(24-20)19(26)25(13-16-4-3-9-27-16)12-14-5-7-15(21)8-6-14/h3-9,11H,2,10,12-13H2,1H3
InChIKeyPLXABFCLCUCJCM-UHFFFAOYSA-N
XLogP5.72
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide (CID 2983208) is 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)Cc2ccco2)n1.
What is the InChIKey of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is PLXABFCLCUCJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-2-10-28-20-23-11-17(22)18(24-20)19(26)25(13-16-4-3-9-27-16)12-14-5-7-15(21)8-6-14/h3-9,11H,2,10,12-13H2,1H3.
What are the key properties of 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 436.36 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2983208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).