methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate

C8H9ClN2O4 — CID 66424752

IUPACmethyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H9ClN2O4/c1-15-6(12)2-3-11-4-5(9)7(13)10-8(11)14/h4H,2-3H2,1H3,(H,10,13,14)
InChIKeyPTKJZTVGBXPDDS-UHFFFAOYSA-N
MW232.62 g/mol
LogP-0.25
Rot. Bonds3

About methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate

methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 66424752) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID66424752
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Namemethyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cc(Cl)c(=O)[nH]c1=O
InChIInChI=1S/C8H9ClN2O4/c1-15-6(12)2-3-11-4-5(9)7(13)10-8(11)14/h4H,2-3H2,1H3,(H,10,13,14)
InChIKeyPTKJZTVGBXPDDS-UHFFFAOYSA-N
XLogP-0.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2,4-dioxopyrimidin-1-yl)-N-ethylpropanamide
CID 66423392
3-(5-chloro-2,4-dioxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 66424777
5-chloro-1-[2-(propylamino)ethyl]pyrimidine-2,4-dione
CID 66423993
1-[2-(tert-butylamino)ethyl]-5-chloropyrimidine-2,4-dione
CID 66424190
methyl 2-bromo-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate
CID 81098357
N-(2-aminophenyl)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanamide
CID 66423760
5-chloro-1-[2-(cyclopropylmethylamino)ethyl]pyrimidine-2,4-dione
CID 66424593
5-chloro-1-(3-fluoropropyl)pyrimidine-2,4-dione
CID 81113908
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
5-chloro-1-[2-(4-methylanilino)ethyl]pyrimidine-2,4-dione
CID 66424589
5-chloro-1-[2-(3-ethoxypropylamino)ethyl]pyrimidine-2,4-dione
CID 66424395
5-chloro-1-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidine-2,4-dione
CID 66425383

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate (CID 66424752) is methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate is COC(=O)CCn1cc(Cl)c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is PTKJZTVGBXPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c1-15-6(12)2-3-11-4-5(9)7(13)10-8(11)14/h4H,2-3H2,1H3,(H,10,13,14).
What are the key properties of methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate?
methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 232.62 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66424752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).