5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C18H19BrN6 — CID 112954791

IUPAC5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1cnnc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C18H19BrN6/c1-13-11-15(19)3-4-16(13)22-17-12-21-24-18(23-17)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyOTNLSCSXOIEYTD-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.76
Rot. Bonds6

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

5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954791) has the molecular formula C18H19BrN6 and a molecular weight of 399.30 g/mol. Its IUPAC name is 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954791
Molecular FormulaC18H19BrN6
Molecular Weight399.30 g/mol
Exact Mass398.09
IUPAC Name5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Br)ccc1Nc1cnnc(N(C)CCc2ccncc2)n1
InChIInChI=1S/C18H19BrN6/c1-13-11-15(19)3-4-16(13)22-17-12-21-24-18(23-17)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyOTNLSCSXOIEYTD-UHFFFAOYSA-N
XLogP3.76
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-methyl-5-N-(2-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954720
3-N-methyl-5-N-(4-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954722
5-N-(2,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954767
5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768
3-N-methyl-5-N-(2-propan-2-yloxyphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954764
5-N-[2-(dimethylamino)ethyl]-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112944740
5-N-cyclopropyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112939132
4-N-(4-bromophenyl)-2-N,6-dimethyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112921635
3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954784
5-N-(furan-2-ylmethyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112947192
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

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112954791) is 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Br)ccc1Nc1cnnc(N(C)CCc2ccncc2)n1.
What is the InChIKey of 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OTNLSCSXOIEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6/c1-13-11-15(19)3-4-16(13)22-17-12-21-24-18(23-17)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24).
What are the key properties of 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.30 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).