methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate

C10H14IN3O3 — CID 137007664

IUPACmethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15)
InChIKeyNFTBICFOSSHHOM-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.62
Rot. Bonds4

About methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate (PubChem CID 137007664) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
PubChem CID137007664
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15)
InChIKeyNFTBICFOSSHHOM-UHFFFAOYSA-N
XLogP0.62
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.62
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

5-iodo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956202
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956205
ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956413
5-iodo-4-[(3-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956420
5-iodo-4-[methyl(2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136957458
5-iodo-4-[3-methoxypropyl(methyl)amino]-1H-pyrimidin-6-one
CID 136957800
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 136965547
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989695
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate
CID 136989699
methyl 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007572
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate (CID 137007664) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The InChIKey is NFTBICFOSSHHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate has a molecular weight of 351.14 g/mol, XLogP of 0.62, 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]-2-methylpropanoate is sourced from PubChem (CID 137007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).