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

C11H10BrN5O2 — CID 133292911

IUPAC2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(Br)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN5O2/c12-8-3-1-7(2-4-8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyDVYROBHBTUXAGO-UHFFFAOYSA-N
MW324.14 g/mol
LogP2.34
Rot. Bonds4

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

2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133292911) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133292911
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc(Br)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrN5O2/c12-8-3-1-7(2-4-8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16)
InChIKeyDVYROBHBTUXAGO-UHFFFAOYSA-N
XLogP2.34
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.34
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

5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
2-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133274418
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133274461
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 133292911) is 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Nc1nc(NCc2ccc(Br)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is DVYROBHBTUXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-8-3-1-7(2-4-8)5-14-11-15-6-9(17(18)19)10(13)16-11/h1-4,6H,5H2,(H3,13,14,15,16).
What are the key properties of 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 324.14 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133292911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).