2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H17BrN2O3 — CID 5200634

IUPAC2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCBr)C(c2cccc3ccccc23)NC(=O)N1
InChIInChI=1S/C18H17BrN2O3/c1-11-15(17(22)24-10-9-19)16(21-18(23)20-11)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,16H,9-10H2,1H3,(H2,20,21,23)
InChIKeyFPFZIRJBCHQLBL-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.41
Rot. Bonds4

About 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5200634) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5200634
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCBr)C(c2cccc3ccccc23)NC(=O)N1
InChIInChI=1S/C18H17BrN2O3/c1-11-15(17(22)24-10-9-19)16(21-18(23)20-11)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,16H,9-10H2,1H3,(H2,20,21,23)
InChIKeyFPFZIRJBCHQLBL-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5200634) is 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCBr)C(c2cccc3ccccc23)NC(=O)N1.
What is the InChIKey of 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FPFZIRJBCHQLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-11-15(17(22)24-10-9-19)16(21-18(23)20-11)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,16H,9-10H2,1H3,(H2,20,21,23).
What are the key properties of 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5200634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).