N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C15H16BrN3O2S — CID 137296529

IUPACN-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C15H16BrN3O2S/c1-9-12(14(21)19-15(17-9)22-2)6-7-13(20)18-11-5-3-4-10(16)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,20)(H,17,19,21)
InChIKeyHSXDAIMPQPIRMP-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.13
Rot. Bonds5

About N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137296529) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137296529
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC NameN-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C15H16BrN3O2S/c1-9-12(14(21)19-15(17-9)22-2)6-7-13(20)18-11-5-3-4-10(16)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,20)(H,17,19,21)
InChIKeyHSXDAIMPQPIRMP-UHFFFAOYSA-N
XLogP3.13
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137296529) is N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is HSXDAIMPQPIRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-9-12(14(21)19-15(17-9)22-2)6-7-13(20)18-11-5-3-4-10(16)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,20)(H,17,19,21).
What are the key properties of N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 382.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137296529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).