N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine

C22H23BrN4O2 — CID 10095518

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H23BrN4O2/c1-5-26(21-11-10-16(14(2)3)13-18(21)23)22-24-15(4)12-19(25-22)17-8-6-7-9-20(17)27(28)29/h6-14H,5H2,1-4H3
InChIKeyRRRMMBTYAZUZLE-UHFFFAOYSA-N
MW455.36 g/mol
LogP6.40
Rot. Bonds6

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine (PubChem CID 10095518) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine
PubChem CID10095518
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H23BrN4O2/c1-5-26(21-11-10-16(14(2)3)13-18(21)23)22-24-15(4)12-19(25-22)17-8-6-7-9-20(17)27(28)29/h6-14H,5H2,1-4H3
InChIKeyRRRMMBTYAZUZLE-UHFFFAOYSA-N
XLogP6.40
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine (CID 10095518) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RRRMMBTYAZUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-5-26(21-11-10-16(14(2)3)13-18(21)23)22-24-15(4)12-19(25-22)17-8-6-7-9-20(17)27(28)29/h6-14H,5H2,1-4H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine has a molecular weight of 455.36 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-(2-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 10095518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).