2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

C16H18N4O3S — CID 136616962

IUPAC2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H18N4O3S/c1-17-13(21)7-12-8-14(22)20-16(19-12)24-10-15(23)18-9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyCDPIGBUBCSPIIU-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.47
Rot. Bonds7

About 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (PubChem CID 136616962) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
PubChem CID136616962
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H18N4O3S/c1-17-13(21)7-12-8-14(22)20-16(19-12)24-10-15(23)18-9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyCDPIGBUBCSPIIU-UHFFFAOYSA-N
XLogP0.47
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide with MolForge

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Related Compounds

ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616823
N-benzyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617120
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616838
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617298

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (CID 136616962) is 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is CNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NCc2ccccc2)n1.
What is the InChIKey of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The InChIKey is CDPIGBUBCSPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-17-13(21)7-12-8-14(22)20-16(19-12)24-10-15(23)18-9-11-5-3-2-4-6-11/h2-6,8H,7,9-10H2,1H3,(H,17,21)(H,18,23)(H,19,20,22).
What are the key properties of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide has a molecular weight of 346.41 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 136616962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).