N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide

C22H21N3O2S — CID 136616823

IUPACN-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C22H21N3O2S/c26-20(23-16-18-10-5-2-6-11-18)14-19-15-21(27)25-22(24-19)28-13-7-12-17-8-3-1-4-9-17/h1-12,15H,13-14,16H2,(H,23,26)(H,24,25,27)/b12-7+
InChIKeyVLRJTQHPUCBBRU-KPKJPENVSA-N
MW391.50 g/mol
LogP3.43
Rot. Bonds8

About N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide

N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide (PubChem CID 136616823) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
PubChem CID136616823
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C22H21N3O2S/c26-20(23-16-18-10-5-2-6-11-18)14-19-15-21(27)25-22(24-19)28-13-7-12-17-8-3-1-4-9-17/h1-12,15H,13-14,16H2,(H,23,26)(H,24,25,27)/b12-7+
InChIKeyVLRJTQHPUCBBRU-KPKJPENVSA-N
XLogP3.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
N-benzyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616838
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
CID 135495034
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
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615978
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
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide (CID 136616823) is N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SC/C=C/c2ccccc2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide?
The InChIKey is VLRJTQHPUCBBRU-KPKJPENVSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-20(23-16-18-10-5-2-6-11-18)14-19-15-21(27)25-22(24-19)28-13-7-12-17-8-3-1-4-9-17/h1-12,15H,13-14,16H2,(H,23,26)(H,24,25,27)/b12-7+.
What are the key properties of N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide?
N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136616823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).