ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate

C9H12IN3O3 — CID 137007638

IUPACethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeySFKSQPRIGREIEQ-UHFFFAOYSA-N
MW337.12 g/mol
LogP0.37
Rot. Bonds4

About ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate

ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (PubChem CID 137007638) has the molecular formula C9H12IN3O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
PubChem CID137007638
Molecular FormulaC9H12IN3O3
Molecular Weight337.12 g/mol
Exact Mass336.99
IUPAC Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeySFKSQPRIGREIEQ-UHFFFAOYSA-N
XLogP0.37
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
CID 137007656
ethyl 2-[(2-amino-7H-purin-6-yl)-methylamino]acetate
CID 114052448
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
4-[5-hydroxypentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136766324
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007498
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
4-[(3-aminocyclobutyl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008593
ethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetate
CID 136989669
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 136989947
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (CID 137007638) is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The InChIKey is SFKSQPRIGREIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3/c1-3-16-6(14)4-13(2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate has a molecular weight of 337.12 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate is sourced from PubChem (CID 137007638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).