N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C19H18BrN3O2S — CID 55550704

IUPACN-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-11(13-7-4-5-8-14(13)20)22-18(24)16-12(2)21-17(23-19(16)26-3)15-9-6-10-25-15/h4-11H,1-3H3,(H,22,24)
InChIKeyGMOUIVJITJNCNX-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.02
Rot. Bonds5

About N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55550704) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55550704
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-11(13-7-4-5-8-14(13)20)22-18(24)16-12(2)21-17(23-19(16)26-3)15-9-6-10-25-15/h4-11H,1-3H3,(H,22,24)
InChIKeyGMOUIVJITJNCNX-UHFFFAOYSA-N
XLogP5.02
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 55550704) is N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)NC(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is GMOUIVJITJNCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-11(13-7-4-5-8-14(13)20)22-18(24)16-12(2)21-17(23-19(16)26-3)15-9-6-10-25-15/h4-11H,1-3H3,(H,22,24).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 432.34 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55550704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).