2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde

C17H13BrN2O3 — CID 170588330

IUPAC2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde
SMILESCn1cc(CC=O)c(=O)n(-c2cccc3c(Br)cccc23)c1=O
InChIInChI=1S/C17H13BrN2O3/c1-19-10-11(8-9-21)16(22)20(17(19)23)15-7-3-4-12-13(15)5-2-6-14(12)18/h2-7,9-10H,8H2,1H3
InChIKeyKKCAPROQWSPOIK-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.19
Rot. Bonds3

About 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde

2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde (PubChem CID 170588330) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde
PubChem CID170588330
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde
SMILESCn1cc(CC=O)c(=O)n(-c2cccc3c(Br)cccc23)c1=O
InChIInChI=1S/C17H13BrN2O3/c1-19-10-11(8-9-21)16(22)20(17(19)23)15-7-3-4-12-13(15)5-2-6-14(12)18/h2-7,9-10H,8H2,1H3
InChIKeyKKCAPROQWSPOIK-UHFFFAOYSA-N
XLogP2.19
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-1-prop-2-enylindol-3-yl)acetaldehyde
CID 141150463
5-bromo-2-methylisoquinolin-1-one
CID 82388860
methanamine;2-(1-methylindol-3-yl)acetaldehyde
CID 145482195
2-(9-methyl-10-oxo-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-3-yl)acetaldehyde
CID 59257890
2-(1,4-dimethylindol-3-yl)acetaldehyde
CID 117194756
2-(4-bromo-1-propan-2-ylindol-2-yl)acetaldehyde
CID 117194499
2-(1-methyl-3-nitroindol-7-yl)acetaldehyde
CID 83887938
1-methyl-3-naphthalen-1-ylquinazoline-2,4-dione
CID 132821171
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[3-methyl-2,6-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]naphthalen-1-yl]propanoic acid
CID 170588500
4-ethyl-2,8-dimethylisoquinolin-1-one
CID 115063469
2-(2-bromophenyl)acetaldehyde;1,1-dimethoxyethane
CID 87393871
2-(7-chloro-1-ethylindol-3-yl)acetaldehyde
CID 117197652

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde (CID 170588330) is 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde is Cn1cc(CC=O)c(=O)n(-c2cccc3c(Br)cccc23)c1=O.
What is the InChIKey of 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde?
The InChIKey is KKCAPROQWSPOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-19-10-11(8-9-21)16(22)20(17(19)23)15-7-3-4-12-13(15)5-2-6-14(12)18/h2-7,9-10H,8H2,1H3.
What are the key properties of 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde?
2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde has a molecular weight of 373.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromonaphthalen-1-yl)-1-methyl-2,4-dioxopyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 170588330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).