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

C12H12N4O2 — CID 55112765

IUPAC2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-9-13-7-6-12(15-9)14-8-10-4-2-3-5-11(10)16(17)18/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyIJCYTDMRQNQNOL-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.31
Rot. Bonds4

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

2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 55112765) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID55112765
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1nccc(NCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-9-13-7-6-12(15-9)14-8-10-4-2-3-5-11(10)16(17)18/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyIJCYTDMRQNQNOL-UHFFFAOYSA-N
XLogP2.31
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.31
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-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
2-methyl-N-(naphthalen-1-ylmethyl)pyrimidin-4-amine
CID 55112812
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 62880800
5-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 103802148
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133318076

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine (CID 55112765) is 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine is Cc1nccc(NCc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is IJCYTDMRQNQNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-13-7-6-12(15-9)14-8-10-4-2-3-5-11(10)16(17)18/h2-7H,8H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine?
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 244.25 g/mol, XLogP of 2.31, 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-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 55112765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).