methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate

C9H10IN3O3 — CID 103493215

IUPACmethyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cncnc1
InChIInChI=1S/C9H10IN3O3/c1-16-9(15)7(10)4-13-8(14)6-2-11-5-12-3-6/h2-3,5,7H,4H2,1H3,(H,13,14)
InChIKeyLOCBJZPRLHALAX-UHFFFAOYSA-N
MW335.10 g/mol
LogP0.18
Rot. Bonds4

About methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate

methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate (PubChem CID 103493215) has the molecular formula C9H10IN3O3 and a molecular weight of 335.10 g/mol. Its IUPAC name is methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
PubChem CID103493215
Molecular FormulaC9H10IN3O3
Molecular Weight335.10 g/mol
Exact Mass334.98
IUPAC Namemethyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cncnc1
InChIInChI=1S/C9H10IN3O3/c1-16-9(15)7(10)4-13-8(14)6-2-11-5-12-3-6/h2-3,5,7H,4H2,1H3,(H,13,14)
InChIKeyLOCBJZPRLHALAX-UHFFFAOYSA-N
XLogP0.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-4-methylpentyl)pyrimidine-5-carboxamide
CID 104629610
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
methyl 2-iodo-3-(quinoxaline-6-carbonylamino)propanoate
CID 103493378
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl 2-iodo-3-(pyridine-2-carbonylamino)propanoate
CID 103493160
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
N-[(2R)-1-aminopropan-2-yl]pyrimidine-5-carboxamide
CID 102922368
methyl 2-hydroxy-3-(pyridine-4-carbonylamino)propanoate
CID 103879367

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate?
The IUPAC name of methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate (CID 103493215) is methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate?
The canonical SMILES for methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate is COC(=O)C(I)CNC(=O)c1cncnc1.
What is the InChIKey of methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate?
The InChIKey is LOCBJZPRLHALAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3O3/c1-16-9(15)7(10)4-13-8(14)6-2-11-5-12-3-6/h2-3,5,7H,4H2,1H3,(H,13,14).
What are the key properties of methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate?
methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate has a molecular weight of 335.10 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-(pyrimidine-5-carbonylamino)propanoate is sourced from PubChem (CID 103493215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).