5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

C13H14N4O2 — CID 138041672

IUPAC5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESCc1cnc(NC(C)c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H14N4O2/c1-9-7-14-13(15-8-9)16-10(2)11-4-3-5-12(6-11)17(18)19/h3-8,10H,1-2H3,(H,14,15,16)
InChIKeyBRLVMJIYJWGGGC-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.87
Rot. Bonds4

About 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine

5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (PubChem CID 138041672) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
PubChem CID138041672
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
SMILESCc1cnc(NC(C)c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H14N4O2/c1-9-7-14-13(15-8-9)16-10(2)11-4-3-5-12(6-11)17(18)19/h3-8,10H,1-2H3,(H,14,15,16)
InChIKeyBRLVMJIYJWGGGC-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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'}

Analyze 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[3-[1-[(5-methylpyrimidin-2-yl)amino]ethyl]phenyl]acetamide
CID 63208430
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
6-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-b]pyrazin-3-amine
CID 155437908
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine (CID 138041672) is 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is Cc1cnc(NC(C)c2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is BRLVMJIYJWGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-7-14-13(15-8-9)16-10(2)11-4-3-5-12(6-11)17(18)19/h3-8,10H,1-2H3,(H,14,15,16).
What are the key properties of 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine?
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine has a molecular weight of 258.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 138041672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).