methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate

C10H13IN2O3 — CID 66339765

IUPACmethyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C10H13IN2O3/c1-7-9(11)10(15)13(6-12-7)5-3-4-8(14)16-2/h6H,3-5H2,1-2H3
InChIKeyOGXWECNBFNTWFT-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.11
Rot. Bonds4

About methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate

methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate (PubChem CID 66339765) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate
PubChem CID66339765
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Namemethyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cnc(C)c(I)c1=O
InChIInChI=1S/C10H13IN2O3/c1-7-9(11)10(15)13(6-12-7)5-3-4-8(14)16-2/h6H,3-5H2,1-2H3
InChIKeyOGXWECNBFNTWFT-UHFFFAOYSA-N
XLogP1.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate (CID 66339765) is methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate is COC(=O)CCCn1cnc(C)c(I)c1=O.
What is the InChIKey of methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate?
The InChIKey is OGXWECNBFNTWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-7-9(11)10(15)13(6-12-7)5-3-4-8(14)16-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate?
methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate has a molecular weight of 336.13 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 66339765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).