2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

C9H9IN2O3 — CID 66340856

IUPAC2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1cnc(C)c(I)c1=O)C(=O)O
InChIInChI=1S/C9H9IN2O3/c1-5(9(14)15)3-12-4-11-6(2)7(10)8(12)13/h4H,1,3H2,2H3,(H,14,15)
InChIKeyWEYVLLNUOYZKCM-UHFFFAOYSA-N
MW320.09 g/mol
LogP0.80
Rot. Bonds3

About 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 66340856) has the molecular formula C9H9IN2O3 and a molecular weight of 320.09 g/mol. Its IUPAC name is 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
PubChem CID66340856
Molecular FormulaC9H9IN2O3
Molecular Weight320.09 g/mol
Exact Mass319.97
IUPAC Name2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1cnc(C)c(I)c1=O)C(=O)O
InChIInChI=1S/C9H9IN2O3/c1-5(9(14)15)3-12-4-11-6(2)7(10)8(12)13/h4H,1,3H2,2H3,(H,14,15)
InChIKeyWEYVLLNUOYZKCM-UHFFFAOYSA-N
XLogP0.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
CID 66340203
5-iodo-6-methyl-3-[2-(propylaminomethyl)prop-2-enyl]pyrimidin-4-one
CID 103072663
5-iodo-6-methyl-3-(3-oxobutyl)pyrimidin-4-one
CID 66341570
3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 82850471
3-[2-(2-fluorophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342903
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113
5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one
CID 66339795
3-[3-(2-fluorophenyl)-2-oxopropyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342676
3-[2-(3-bromophenyl)-2-oxoethyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340015
3-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)propanal
CID 66341116
3-(3,3-dimethylbutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341336
3-(cyclopropylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341337

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (CID 66340856) is 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1cnc(C)c(I)c1=O)C(=O)O.
What is the InChIKey of 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is WEYVLLNUOYZKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O3/c1-5(9(14)15)3-12-4-11-6(2)7(10)8(12)13/h4H,1,3H2,2H3,(H,14,15).
What are the key properties of 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 320.09 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 66340856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).