tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

C18H21BrN4O4 — CID 160513718

IUPACtert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
SMILESCc1nc(C)c([N+](=O)[O-])c(N(Cc2cccc(Br)c2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H21BrN4O4/c1-11-15(23(25)26)16(21-12(2)20-11)22(17(24)27-18(3,4)5)10-13-7-6-8-14(19)9-13/h6-9H,10H2,1-5H3
InChIKeyQTJIYFZPDOTOMI-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (PubChem CID 160513718) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
PubChem CID160513718
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Nametert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
SMILESCc1nc(C)c([N+](=O)[O-])c(N(Cc2cccc(Br)c2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H21BrN4O4/c1-11-15(23(25)26)16(21-12(2)20-11)22(17(24)27-18(3,4)5)10-13-7-6-8-14(19)9-13/h6-9H,10H2,1-5H3
InChIKeyQTJIYFZPDOTOMI-UHFFFAOYSA-N
XLogP4.71
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (CID 160513718) is tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is Cc1nc(C)c([N+](=O)[O-])c(N(Cc2cccc(Br)c2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The InChIKey is QTJIYFZPDOTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-11-15(23(25)26)16(21-12(2)20-11)22(17(24)27-18(3,4)5)10-13-7-6-8-14(19)9-13/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate has a molecular weight of 437.29 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is sourced from PubChem (CID 160513718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).