N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide

C20H18BrN3O3S — CID 136685642

IUPACN-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H18BrN3O3S/c1-12(19(26)22-15-5-3-4-14(21)10-15)28-20-23-17(11-18(25)24-20)13-6-8-16(27-2)9-7-13/h3-12H,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyNIRWUNOMRBLTSK-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.33
Rot. Bonds6

About N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136685642) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136685642
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC NameN-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H18BrN3O3S/c1-12(19(26)22-15-5-3-4-14(21)10-15)28-20-23-17(11-18(25)24-20)13-6-8-16(27-2)9-7-13/h3-12H,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyNIRWUNOMRBLTSK-UHFFFAOYSA-N
XLogP4.33
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
(2R)-N-(5-bromo-2-pyridinyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450211
N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687558

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136685642) is N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is COc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3cccc(Br)c3)n2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is NIRWUNOMRBLTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-12(19(26)22-15-5-3-4-14(21)10-15)28-20-23-17(11-18(25)24-20)13-6-8-16(27-2)9-7-13/h3-12H,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 460.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136685642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).