2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate

C20H19BrN4O3 — CID 141403630

IUPAC2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
SMILESCOCCOC(=O)N(c1nccc(-c2cccnc2)n1)c1cc(Br)ccc1C
InChIInChI=1S/C20H19BrN4O3/c1-14-5-6-16(21)12-18(14)25(20(26)28-11-10-27-2)19-23-9-7-17(24-19)15-4-3-8-22-13-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAJQXXCZAQJBUDP-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.53
Rot. Bonds6

About 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate

2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate (PubChem CID 141403630) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
PubChem CID141403630
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
SMILESCOCCOC(=O)N(c1nccc(-c2cccnc2)n1)c1cc(Br)ccc1C
InChIInChI=1S/C20H19BrN4O3/c1-14-5-6-16(21)12-18(14)25(20(26)28-11-10-27-2)19-23-9-7-17(24-19)15-4-3-8-22-13-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyAJQXXCZAQJBUDP-UHFFFAOYSA-N
XLogP4.53
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?
The IUPAC name of 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate (CID 141403630) is 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate.
What is the SMILES notation for 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?
The canonical SMILES for 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate is COCCOC(=O)N(c1nccc(-c2cccnc2)n1)c1cc(Br)ccc1C.
What is the InChIKey of 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?
The InChIKey is AJQXXCZAQJBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-14-5-6-16(21)12-18(14)25(20(26)28-11-10-27-2)19-23-9-7-17(24-19)15-4-3-8-22-13-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?
2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate has a molecular weight of 443.30 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-(5-bromo-2-methylphenyl)-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate is sourced from PubChem (CID 141403630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).