[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate

C12H19N5O3 — CID 142358029

IUPAC[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate
SMILESCCNc1ncn(C/C(=N/C)OC(C)=O)c(=O)c1NC
InChIInChI=1S/C12H19N5O3/c1-5-15-11-10(14-4)12(19)17(7-16-11)6-9(13-3)20-8(2)18/h7,14-15H,5-6H2,1-4H3/b13-9-
InChIKeyYVGJBMLHQPZPMG-LCYFTJDESA-N
MW281.32 g/mol
LogP0.31
Rot. Bonds5

About [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate

[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate (PubChem CID 142358029) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate.

Molecular Properties

Compound Name[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate
PubChem CID142358029
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate
SMILESCCNc1ncn(C/C(=N/C)OC(C)=O)c(=O)c1NC
InChIInChI=1S/C12H19N5O3/c1-5-15-11-10(14-4)12(19)17(7-16-11)6-9(13-3)20-8(2)18/h7,14-15H,5-6H2,1-4H3/b13-9-
InChIKeyYVGJBMLHQPZPMG-LCYFTJDESA-N
XLogP0.31
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(7-methyl-6-oxo-8,9-dihydropurin-1-yl)ethanimidate
CID 134555119
ethyl 5-amino-6-oxo-4-piperazin-1-yl-1H-pyrimidine-2-carboxylate
CID 135815596
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734034
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-butan-2-ylamino]acetic acid
CID 136958532
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958561
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]acetic acid
CID 136958649
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-tert-butylamino]acetic acid
CID 136959234
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136973718
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136973957
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136974094
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
5-amino-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136975510

Frequently Asked Questions

What is the IUPAC name of [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate?
The IUPAC name of [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate (CID 142358029) is [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate.
What is the SMILES notation for [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate?
The canonical SMILES for [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate is CCNc1ncn(C/C(=N/C)OC(C)=O)c(=O)c1NC.
What is the InChIKey of [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate?
The InChIKey is YVGJBMLHQPZPMG-LCYFTJDESA-N. The full InChI is InChI=1S/C12H19N5O3/c1-5-15-11-10(14-4)12(19)17(7-16-11)6-9(13-3)20-8(2)18/h7,14-15H,5-6H2,1-4H3/b13-9-.
What are the key properties of [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate?
[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate has a molecular weight of 281.32 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate is sourced from PubChem (CID 142358029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).