N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane

C14H17BrN4O2 — CID 145168750

IUPACN-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
SMILESCC.Cc1cnc(Nc2c(C)cc(Br)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C12H11BrN4O2.C2H6/c1-7-5-14-12(15-6-7)16-11-8(2)3-9(13)4-10(11)17(18)19;1-2/h3-6H,1-2H3,(H,14,15,16);1-2H3
InChIKeyUDCBGYIOKWXTOW-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.53
Rot. Bonds3

About N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane

N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane (PubChem CID 145168750) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
PubChem CID145168750
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC NameN-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
SMILESCC.Cc1cnc(Nc2c(C)cc(Br)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C12H11BrN4O2.C2H6/c1-7-5-14-12(15-6-7)16-11-8(2)3-9(13)4-10(11)17(18)19;1-2/h3-6H,1-2H3,(H,14,15,16);1-2H3
InChIKeyUDCBGYIOKWXTOW-UHFFFAOYSA-N
XLogP4.53
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
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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Related Compounds

N4-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959012
5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 12803497
N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
CID 71197089
5-bromo-N-(3-fluoro-2-methyl-6-nitrophenyl)pyrimidin-2-amine
CID 139514551
N-(3-fluoro-2-methyl-6-nitrosophenyl)pyrimidin-2-amine
CID 142351030
N-(3-fluoro-2-methyl-6-nitrophenyl)pyrimidin-2-amine
CID 146408209
6-N-(4-bromo-2-fluorophenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477832
2-N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 60506571
N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine
CID 61145433
N-[(5-bromo-2-fluorophenyl)methyl]-5-nitropyrimidin-2-amine
CID 61298496
4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
CID 66112029
5-bromo-4-fluoro-2-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 105780318

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?
The IUPAC name of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane (CID 145168750) is N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane.
What is the SMILES notation for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?
The canonical SMILES for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane is CC.Cc1cnc(Nc2c(C)cc(Br)cc2[N+](=O)[O-])nc1.
What is the InChIKey of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?
The InChIKey is UDCBGYIOKWXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2.C2H6/c1-7-5-14-12(15-6-7)16-11-8(2)3-9(13)4-10(11)17(18)19;1-2/h3-6H,1-2H3,(H,14,15,16);1-2H3.
What are the key properties of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?
N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane has a molecular weight of 353.22 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane is sourced from PubChem (CID 145168750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).