methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C19H22N4O5S — CID 135780798

IUPACmethyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCc1ccccc1NC(=O)CNC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C19H22N4O5S/c1-3-12-6-4-5-7-14(12)22-16(25)10-20-17(26)11-29-19-21-13(8-15(24)23-19)9-18(27)28-2/h4-8H,3,9-11H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)
InChIKeyAAFDEIJRWALBHU-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.89
Rot. Bonds9

About methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780798) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780798
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Namemethyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCCc1ccccc1NC(=O)CNC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C19H22N4O5S/c1-3-12-6-4-5-7-14(12)22-16(25)10-20-17(26)11-29-19-21-13(8-15(24)23-19)9-18(27)28-2/h4-8H,3,9-11H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)
InChIKeyAAFDEIJRWALBHU-UHFFFAOYSA-N
XLogP0.89
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
N-(2,3-dimethylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135528106
N-(2-ethylphenyl)-2-[methyl-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135415466
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596753
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597104
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 31465715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780798) is methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is CCc1ccccc1NC(=O)CNC(=O)CSc1nc(CC(=O)OC)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is AAFDEIJRWALBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-3-12-6-4-5-7-14(12)22-16(25)10-20-17(26)11-29-19-21-13(8-15(24)23-19)9-18(27)28-2/h4-8H,3,9-11H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24).
What are the key properties of methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 418.48 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).