3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C16H23ClN6O2 — CID 112945582

IUPAC3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCCCN(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN6O2/c1-23(2)7-5-6-18-15-10-19-22-16(21-15)20-12-9-13(24-3)11(17)8-14(12)25-4/h8-10H,5-7H2,1-4H3,(H2,18,20,21,22)
InChIKeyQAPIUWVKXNSYNV-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.65
Rot. Bonds9

About 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945582) has the molecular formula C16H23ClN6O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945582
Molecular FormulaC16H23ClN6O2
Molecular Weight366.85 g/mol
Exact Mass366.16
IUPAC Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCCCN(C)C)n2)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN6O2/c1-23(2)7-5-6-18-15-10-19-22-16(21-15)20-12-9-13(24-3)11(17)8-14(12)25-4/h8-10H,5-7H2,1-4H3,(H2,18,20,21,22)
InChIKeyQAPIUWVKXNSYNV-UHFFFAOYSA-N
XLogP2.65
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943101
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939860
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
3-N-(2,5-dichlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944875
5-N-[3-(dimethylamino)propyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945506

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945582) is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is COc1cc(Nc2nncc(NCCCN(C)C)n2)c(OC)cc1Cl.
What is the InChIKey of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QAPIUWVKXNSYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O2/c1-23(2)7-5-6-18-15-10-19-22-16(21-15)20-12-9-13(24-3)11(17)8-14(12)25-4/h8-10H,5-7H2,1-4H3,(H2,18,20,21,22).
What are the key properties of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 366.85 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).