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

C10H14IN3O3 — CID 136956435

IUPACmethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1I)C(C)C
InChIInChI=1S/C10H14IN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15)
InChIKeyBWBDBVZGLHQPRK-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.98
Rot. Bonds4

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

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 136956435) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID136956435
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc[nH]c(=O)c1I)C(C)C
InChIInChI=1S/C10H14IN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15)
InChIKeyBWBDBVZGLHQPRK-UHFFFAOYSA-N
XLogP0.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136824075
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956085
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956409
methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956437
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
5-iodo-4-[(1-methoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956799
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958666
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958668
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958674
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136975059
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (CID 136956435) is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc[nH]c(=O)c1I)C(C)C.
What is the InChIKey of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is BWBDBVZGLHQPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c1-5(2)7(10(16)17-3)14-8-6(11)9(15)13-4-12-8/h4-5,7H,1-3H3,(H2,12,13,14,15).
What are the key properties of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 351.14 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 136956435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).