methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate

C10H11N3O5 — CID 901784

IUPACmethyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate
SMILESC=CCn1cc(C(=O)NC(=O)OC)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O5/c1-3-4-13-5-6(7(14)11-9(13)16)8(15)12-10(17)18-2/h3,5H,1,4H2,2H3,(H,11,14,16)(H,12,15,17)
InChIKeyCEHKHRJFJSKHCR-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.78
Rot. Bonds3

About methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate

methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate (PubChem CID 901784) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate
PubChem CID901784
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Namemethyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate
SMILESC=CCn1cc(C(=O)NC(=O)OC)c(=O)[nH]c1=O
InChIInChI=1S/C10H11N3O5/c1-3-4-13-5-6(7(14)11-9(13)16)8(15)12-10(17)18-2/h3,5H,1,4H2,2H3,(H,11,14,16)(H,12,15,17)
InChIKeyCEHKHRJFJSKHCR-UHFFFAOYSA-N
XLogP-0.78
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate?
The IUPAC name of methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate (CID 901784) is methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate.
What is the SMILES notation for methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate?
The canonical SMILES for methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate is C=CCn1cc(C(=O)NC(=O)OC)c(=O)[nH]c1=O.
What is the InChIKey of methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate?
The InChIKey is CEHKHRJFJSKHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-3-4-13-5-6(7(14)11-9(13)16)8(15)12-10(17)18-2/h3,5H,1,4H2,2H3,(H,11,14,16)(H,12,15,17).
What are the key properties of methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate?
methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate has a molecular weight of 253.21 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,4-dioxo-1-prop-2-enylpyrimidine-5-carbonyl)carbamate is sourced from PubChem (CID 901784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).