methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate

C9H12IN3O3 — CID 137007656

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

About methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (PubChem CID 137007656) has the molecular formula C9H12IN3O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
PubChem CID137007656
Molecular FormulaC9H12IN3O3
Molecular Weight337.12 g/mol
Exact Mass336.99
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-13(4-3-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyBOSAJUFXPSMCPV-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-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007638
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
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719
5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
4-[(3-aminocyclobutyl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008593
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
methyl 3-[methyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoate
CID 62928880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (CID 137007656) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate is COC(=O)CCN(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The InChIKey is BOSAJUFXPSMCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3/c1-13(4-3-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate 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 methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate is sourced from PubChem (CID 137007656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).