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

C11H16IN3O3 — CID 137015457

IUPACmethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWONXQTYAPFIYRV-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.37
Rot. Bonds5

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

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 137015457) has the molecular formula C11H16IN3O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID137015457
Molecular FormulaC11H16IN3O3
Molecular Weight365.17 g/mol
Exact Mass365.02
IUPAC Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16)
InChIKeyWONXQTYAPFIYRV-UHFFFAOYSA-N
XLogP1.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.37
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

methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136956435
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958666
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136958676
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136975060
methyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 136989662
methyl 2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 137007542
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007543
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007546
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpentanoate
CID 137007547
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 137015458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (CID 137015457) is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is WONXQTYAPFIYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O3/c1-6(2)4-7(11(17)18-3)15-9-8(12)10(16)14-5-13-9/h5-7H,4H2,1-3H3,(H2,13,14,15,16).
What are the key properties of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 365.17 g/mol, XLogP of 1.37, 5 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]-4-methylpentanoate is sourced from PubChem (CID 137015457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).