N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide

C25H26N4O2S — CID 136616626

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O2S/c1-16-21(24(31)29-25(28-16)32-17(2)18-8-4-3-5-9-18)14-23(30)26-13-12-19-15-27-22-11-7-6-10-20(19)22/h3-11,15,17,27H,12-14H2,1-2H3,(H,26,30)(H,28,29,31)
InChIKeyDUQJCDJEYYIKDC-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.31
Rot. Bonds8

About N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616626) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
PubChem CID136616626
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4O2S/c1-16-21(24(31)29-25(28-16)32-17(2)18-8-4-3-5-9-18)14-23(30)26-13-12-19-15-27-22-11-7-6-10-20(19)22/h3-11,15,17,27H,12-14H2,1-2H3,(H,26,30)(H,28,29,31)
InChIKeyDUQJCDJEYYIKDC-UHFFFAOYSA-N
XLogP4.31
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
N-[2-(1H-indol-3-yl)ethyl]-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 112788926
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427
N-(4-bromo-3-methylphenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616738
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616671
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 9453799
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(1H-indol-3-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 2450567
2-(2-aminoethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide (CID 136616626) is N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is Cc1nc(SC(C)c2ccccc2)[nH]c(=O)c1CC(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
The InChIKey is DUQJCDJEYYIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16-21(24(31)29-25(28-16)32-17(2)18-8-4-3-5-9-18)14-23(30)26-13-12-19-15-27-22-11-7-6-10-20(19)22/h3-11,15,17,27H,12-14H2,1-2H3,(H,26,30)(H,28,29,31).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).