4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine

C12H12ClN5O3 — CID 103111884

IUPAC4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H12ClN5O3/c1-7-8(4-3-5-9(7)18(19)20)6-14-11-15-10(13)16-12(17-11)21-2/h3-5H,6H2,1-2H3,(H,14,15,16,17)
InChIKeyRACAIVAFWGPSJY-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.36
Rot. Bonds5

About 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine

4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine (PubChem CID 103111884) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine
PubChem CID103111884
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H12ClN5O3/c1-7-8(4-3-5-9(7)18(19)20)6-14-11-15-10(13)16-12(17-11)21-2/h3-5H,6H2,1-2H3,(H,14,15,16,17)
InChIKeyRACAIVAFWGPSJY-UHFFFAOYSA-N
XLogP2.36
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196938
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine (CID 103111884) is 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine is COc1nc(Cl)nc(NCc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is RACAIVAFWGPSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-7-8(4-3-5-9(7)18(19)20)6-14-11-15-10(13)16-12(17-11)21-2/h3-5H,6H2,1-2H3,(H,14,15,16,17).
What are the key properties of 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine?
4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 309.71 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 103111884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).