6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

C12H13ClN6O2 — CID 53418706

IUPAC6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13ClN6O2/c1-3-18(2)12-16-10(13)15-11(17-12)14-8-5-4-6-9(7-8)19(20)21/h4-7H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyYWOWBHGYQUFLNP-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.63
Rot. Bonds5

About 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 53418706) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID53418706
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H13ClN6O2/c1-3-18(2)12-16-10(13)15-11(17-12)14-8-5-4-6-9(7-8)19(20)21/h4-7H,3H2,1-2H3,(H,14,15,16,17)
InChIKeyYWOWBHGYQUFLNP-UHFFFAOYSA-N
XLogP2.63
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.63
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

6-chloro-2-N,2-N-diethyl-4-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 62868330
2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
CID 141341243
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785
2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4022449
2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
CID 123756354
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972
[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
CID 174491507
6-chloro-2-N-(3-chlorophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53418673
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 53418706) is 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is CCN(C)c1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YWOWBHGYQUFLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-3-18(2)12-16-10(13)15-11(17-12)14-8-5-4-6-9(7-8)19(20)21/h4-7H,3H2,1-2H3,(H,14,15,16,17).
What are the key properties of 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 308.73 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 53418706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).