ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate

C10H13N3O4S — CID 135450758

IUPACethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-2-17-9(16)3-6(14)5-18-10-12-7(11)4-8(15)13-10/h4H,2-3,5H2,1H3,(H3,11,12,13,15)
InChIKeyGGZLFFOSPPTXNP-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.03
Rot. Bonds6

About ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate

ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 135450758) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID135450758
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Nameethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C10H13N3O4S/c1-2-17-9(16)3-6(14)5-18-10-12-7(11)4-8(15)13-10/h4H,2-3,5H2,1H3,(H3,11,12,13,15)
InChIKeyGGZLFFOSPPTXNP-UHFFFAOYSA-N
XLogP-0.03
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 137025257
ethyl 6-[3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-oxopropyl]pyridine-3-carboxylate
CID 158722683
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 135990153
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
CID 136808407
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 135512079
methyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135713530
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 135442475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate (CID 135450758) is ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is GGZLFFOSPPTXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-2-17-9(16)3-6(14)5-18-10-12-7(11)4-8(15)13-10/h4H,2-3,5H2,1H3,(H3,11,12,13,15).
What are the key properties of ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 271.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135450758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).