3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C18H19ClN6O — CID 112954622

IUPAC3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C18H19ClN6O/c1-25(10-7-13-5-8-20-9-6-13)17-12-21-24-18(23-17)22-15-11-14(19)3-4-16(15)26-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyQADISEBKMGZNLH-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.35
Rot. Bonds7

About 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954622) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954622
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Cl)cc1Nc1nncc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C18H19ClN6O/c1-25(10-7-13-5-8-20-9-6-13)17-12-21-24-18(23-17)22-15-11-14(19)3-4-16(15)26-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyQADISEBKMGZNLH-UHFFFAOYSA-N
XLogP3.35
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962390
2-N-(2,5-dimethoxyphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895655
3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954659
3-N-(3-bromo-4-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954624
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900604
3-N-(5-chloro-2-methoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966974
5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
5-N-methyl-3-N-[(3-methylphenyl)methyl]-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112948390
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
6-N-(2-methoxy-5-methylphenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112861862
5-N-(2,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954767

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112954622) is 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Cl)cc1Nc1nncc(N(C)CCc2ccncc2)n1.
What is the InChIKey of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QADISEBKMGZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c1-25(10-7-13-5-8-20-9-6-13)17-12-21-24-18(23-17)22-15-11-14(19)3-4-16(15)26-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24).
What are the key properties of 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 370.84 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).