5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C18H18BrN5O4S — CID 35181609

IUPAC5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H18BrN5O4S/c1-4-7-29-18-20-9-11(19)15(21-18)17(25)22-16-14(23-28-24-16)10-5-6-12(26-2)13(8-10)27-3/h5-6,8-9H,4,7H2,1-3H3,(H,22,24,25)
InChIKeyAGBIPTTZOPPHPQ-UHFFFAOYSA-N
MW480.34 g/mol
LogP4.06
Rot. Bonds8

About 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide

5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 35181609) has the molecular formula C18H18BrN5O4S and a molecular weight of 480.34 g/mol. Its IUPAC name is 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID35181609
Molecular FormulaC18H18BrN5O4S
Molecular Weight480.34 g/mol
Exact Mass479.03
IUPAC Name5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H18BrN5O4S/c1-4-7-29-18-20-9-11(19)15(21-18)17(25)22-16-14(23-28-24-16)10-5-6-12(26-2)13(8-10)27-3/h5-6,8-9H,4,7H2,1-3H3,(H,22,24,25)
InChIKeyAGBIPTTZOPPHPQ-UHFFFAOYSA-N
XLogP4.06
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propoxybenzamide
CID 7646628
N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-ethoxybenzamide
CID 7711063
4-tert-butyl-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]benzamide
CID 7692796
benzene;tris(N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-methoxybenzamide)
CID 175653128
N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-4-fluorobenzamide
CID 7680603
5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52904446
benzene;bis(2-(4-chlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]acetamide)
CID 175653131
N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-methylbenzamide
CID 17013592
(E)-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 7711257
(E)-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-3-phenylprop-2-enamide
CID 7693268
methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 51065841
N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-methylbenzamide
CID 17014054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 35181609) is 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Br)c(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is AGBIPTTZOPPHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O4S/c1-4-7-29-18-20-9-11(19)15(21-18)17(25)22-16-14(23-28-24-16)10-5-6-12(26-2)13(8-10)27-3/h5-6,8-9H,4,7H2,1-3H3,(H,22,24,25).
What are the key properties of 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 480.34 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 35181609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).