2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide

C25H21N3O3S — CID 136687474

IUPAC2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-23-16-19(17-31-22-14-8-3-9-15-22)26-25(27-23)32-18-24(30)28(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-16H,17-18H2,(H,26,27,29)
InChIKeyHKAOHWSSXSSWDU-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.81
Rot. Bonds8

About 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide

2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 136687474) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
PubChem CID136687474
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
SMILESO=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-23-16-19(17-31-22-14-8-3-9-15-22)26-25(27-23)32-18-24(30)28(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-16H,17-18H2,(H,26,27,29)
InChIKeyHKAOHWSSXSSWDU-UHFFFAOYSA-N
XLogP4.81
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460
N-(3-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687442
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687515
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
N-(2-methyl-4-nitrophenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687475
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 135524967
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The IUPAC name of 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide (CID 136687474) is 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide is O=C(CSc1nc(COc2ccccc2)cc(=O)[nH]1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
The InChIKey is HKAOHWSSXSSWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-23-16-19(17-31-22-14-8-3-9-15-22)26-25(27-23)32-18-24(30)28(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-16H,17-18H2,(H,26,27,29).
What are the key properties of 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide?
2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 443.53 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 136687474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).