3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine

C16H21N5O2 — CID 112941745

IUPAC3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NC3CCCC3)n2)c(OC)c1
InChIInChI=1S/C16H21N5O2/c1-22-12-7-8-13(14(9-12)23-2)19-15-10-17-21-16(20-15)18-11-5-3-4-6-11/h7-11H,3-6H2,1-2H3,(H2,18,19,20,21)
InChIKeyMVKNDNNHQYCSLW-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.99
Rot. Bonds6

About 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112941745) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112941745
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NC3CCCC3)n2)c(OC)c1
InChIInChI=1S/C16H21N5O2/c1-22-12-7-8-13(14(9-12)23-2)19-15-10-17-21-16(20-15)18-11-5-3-4-6-11/h7-11H,3-6H2,1-2H3,(H2,18,19,20,21)
InChIKeyMVKNDNNHQYCSLW-UHFFFAOYSA-N
XLogP2.99
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-cyclohexyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942501
3-N-cyclohexyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942500
3-N-cyclopropyl-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112939419
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958785
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112955032
5-N-(5-chloro-2-methoxyphenyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939408
5-N-(2,4-dimethoxyphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961888
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
5-N-(2,4-dimethoxyphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963248
3-N-cyclopentyl-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112941742
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514
3-N-cyclohexyl-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112942495

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112941745) is 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(NC3CCCC3)n2)c(OC)c1.
What is the InChIKey of 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MVKNDNNHQYCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-22-12-7-8-13(14(9-12)23-2)19-15-10-17-21-16(20-15)18-11-5-3-4-6-11/h7-11H,3-6H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 315.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-5-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).