dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate

C12H15N3O6 — CID 15204851

IUPACdimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1c(N)nc(OC)n(C)c1=O
InChIInChI=1S/C12H15N3O6/c1-15-10(17)8(9(13)14-12(15)21-4)6(11(18)20-3)5-7(16)19-2/h5H,13H2,1-4H3/b6-5+
InChIKeyUHDYYVTWLFIKSP-AATRIKPKSA-N
MW297.27 g/mol
LogP-0.90
Rot. Bonds4

About dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate

dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate (PubChem CID 15204851) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate
PubChem CID15204851
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namedimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1c(N)nc(OC)n(C)c1=O
InChIInChI=1S/C12H15N3O6/c1-15-10(17)8(9(13)14-12(15)21-4)6(11(18)20-3)5-7(16)19-2/h5H,13H2,1-4H3/b6-5+
InChIKeyUHDYYVTWLFIKSP-AATRIKPKSA-N
XLogP-0.90
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)but-2-enedioate
CID 21729412
dimethyl (Z)-2-(4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)but-2-enedioate
CID 21729414
methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 59951819
methyl (E)-2-(4-methyl-6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 136020293
Methyl 2-imino-4,7-dioxo-1,2,3,4,7,8-hexahydro-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 137175895

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate (CID 15204851) is dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)c1c(N)nc(OC)n(C)c1=O.
What is the InChIKey of dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate?
The InChIKey is UHDYYVTWLFIKSP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-15-10(17)8(9(13)14-12(15)21-4)6(11(18)20-3)5-7(16)19-2/h5H,13H2,1-4H3/b6-5+.
What are the key properties of dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate?
dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate has a molecular weight of 297.27 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-amino-2-methoxy-1-methyl-6-oxopyrimidin-5-yl)but-2-enedioate is sourced from PubChem (CID 15204851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).