N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine

C12H12N4O2 — CID 55109588

IUPACN-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
SMILESCNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-13-8-9-6-7-14-12(15-9)10-4-2-3-5-11(10)16(17)18/h2-7,13H,8H2,1H3
InChIKeyLQTBYPXHIONBIG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.77
Rot. Bonds4

About N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine

N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine (PubChem CID 55109588) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
PubChem CID55109588
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
SMILESCNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-13-8-9-6-7-14-12(15-9)10-4-2-3-5-11(10)16(17)18/h2-7,13H,8H2,1H3
InChIKeyLQTBYPXHIONBIG-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine (CID 55109588) is N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine is CNCc1ccnc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine?
The InChIKey is LQTBYPXHIONBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-13-8-9-6-7-14-12(15-9)10-4-2-3-5-11(10)16(17)18/h2-7,13H,8H2,1H3.
What are the key properties of N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine?
N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine has a molecular weight of 244.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine is sourced from PubChem (CID 55109588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).