5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde

C12H16BrN3O4 — CID 10315587

IUPAC5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCn1c(=O)c(Br)c(C=O)n(CCN2CCOCC2)c1=O
InChIInChI=1S/C12H16BrN3O4/c1-14-11(18)10(13)9(8-17)16(12(14)19)3-2-15-4-6-20-7-5-15/h8H,2-7H2,1H3
InChIKeyKOZPCJOQDXGWAZ-UHFFFAOYSA-N
MW346.18 g/mol
LogP-0.55
Rot. Bonds4

About 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde

5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde (PubChem CID 10315587) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde
PubChem CID10315587
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCn1c(=O)c(Br)c(C=O)n(CCN2CCOCC2)c1=O
InChIInChI=1S/C12H16BrN3O4/c1-14-11(18)10(13)9(8-17)16(12(14)19)3-2-15-4-6-20-7-5-15/h8H,2-7H2,1H3
InChIKeyKOZPCJOQDXGWAZ-UHFFFAOYSA-N
XLogP-0.55
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde?
The IUPAC name of 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde (CID 10315587) is 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde is Cn1c(=O)c(Br)c(C=O)n(CCN2CCOCC2)c1=O.
What is the InChIKey of 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde?
The InChIKey is KOZPCJOQDXGWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-14-11(18)10(13)9(8-17)16(12(14)19)3-2-15-4-6-20-7-5-15/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde?
5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde has a molecular weight of 346.18 g/mol, XLogP of -0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(2-morpholin-4-ylethyl)-2,6-dioxopyrimidine-4-carbaldehyde is sourced from PubChem (CID 10315587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).