methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C12H17N3O5S — CID 39969078

IUPACmethyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C12H17N3O5S/c1-7-9(11(17)20-3)10(15-12(18)14-7)21-6-8(16)13-4-5-19-2/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyUFUDUZYUHSNMAJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.28
Rot. Bonds7

About methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 39969078) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID39969078
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C12H17N3O5S/c1-7-9(11(17)20-3)10(15-12(18)14-7)21-6-8(16)13-4-5-19-2/h4-6H2,1-3H3,(H,13,16)(H,14,15,18)
InChIKeyUFUDUZYUHSNMAJ-UHFFFAOYSA-N
XLogP-0.28
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 39969078) is methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is COCCNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is UFUDUZYUHSNMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-7-9(11(17)20-3)10(15-12(18)14-7)21-6-8(16)13-4-5-19-2/h4-6H2,1-3H3,(H,13,16)(H,14,15,18).
What are the key properties of methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 315.35 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39969078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).