2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

C13H14N4O2 — CID 103112013

IUPAC2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H14N4O2/c1-9-11(4-3-5-12(9)17(18)19)8-15-13-6-7-14-10(2)16-13/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyVFZLVSOTGPSGEC-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 103112013) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID103112013
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H14N4O2/c1-9-11(4-3-5-12(9)17(18)19)8-15-13-6-7-14-10(2)16-13/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyVFZLVSOTGPSGEC-UHFFFAOYSA-N
XLogP2.61
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.61
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

2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
CID 103111946
2-methyl-N-(naphthalen-1-ylmethyl)pyrimidin-4-amine
CID 55112812
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (CID 103112013) is 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is Cc1nccc(NCc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is VFZLVSOTGPSGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-11(4-3-5-12(9)17(18)19)8-15-13-6-7-14-10(2)16-13/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 258.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 103112013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).