6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C11H10BrN5O2 — CID 91075958

IUPAC6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(Cc2ccccc2Br)n1
InChIInChI=1S/C11H10BrN5O2/c12-7-4-2-1-3-6(7)5-8-9(17(18)19)10(13)16-11(14)15-8/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyKTEJMXHGRGETBA-UHFFFAOYSA-N
MW324.14 g/mol
LogP1.90
Rot. Bonds3

About 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine

6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 91075958) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID91075958
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(Cc2ccccc2Br)n1
InChIInChI=1S/C11H10BrN5O2/c12-7-4-2-1-3-6(7)5-8-9(17(18)19)10(13)16-11(14)15-8/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyKTEJMXHGRGETBA-UHFFFAOYSA-N
XLogP1.90
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 51.90
H-Bond Donors ≤ 52
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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Related Compounds

6-[(2,6-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 91601885
4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(2-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798781
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90816595
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
6-ethyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 68895396
6-[(2-methoxyphenyl)methyl]-4-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798682
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
CID 175587812
6-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-nitro-2-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 68799539
4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871352

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 91075958) is 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(N)c([N+](=O)[O-])c(Cc2ccccc2Br)n1.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is KTEJMXHGRGETBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-7-4-2-1-3-6(7)5-8-9(17(18)19)10(13)16-11(14)15-8/h1-4H,5H2,(H4,13,14,15,16).
What are the key properties of 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 324.14 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 91075958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).