3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine

C12H12BrN5O2 — CID 104507824

IUPAC3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1nccc(CNc2ncc([N+](=O)[O-])c(C)c2Br)n1
InChIInChI=1S/C12H12BrN5O2/c1-7-10(18(19)20)6-16-12(11(7)13)15-5-9-3-4-14-8(2)17-9/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyPCYDTAAPCPSOAF-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.77
Rot. Bonds4

About 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine

3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 104507824) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
PubChem CID104507824
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1nccc(CNc2ncc([N+](=O)[O-])c(C)c2Br)n1
InChIInChI=1S/C12H12BrN5O2/c1-7-10(18(19)20)6-16-12(11(7)13)15-5-9-3-4-14-8(2)17-9/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyPCYDTAAPCPSOAF-UHFFFAOYSA-N
XLogP2.77
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
CID 47283370
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine (CID 104507824) is 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine is Cc1nccc(CNc2ncc([N+](=O)[O-])c(C)c2Br)n1.
What is the InChIKey of 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is PCYDTAAPCPSOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-7-10(18(19)20)6-16-12(11(7)13)15-5-9-3-4-14-8(2)17-9/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 338.17 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 104507824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).