6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione

C13H17N5O3 — CID 60871405

IUPAC6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(N(CCCN)c2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H17N5O3/c1-21-10-5-2-4-9(8-10)18(7-3-6-14)11-12(19)15-13(20)17-16-11/h2,4-5,8H,3,6-7,14H2,1H3,(H2,15,17,19,20)
InChIKeyCUXFAFIMLLACFX-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.05
Rot. Bonds6

About 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione

6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60871405) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione
PubChem CID60871405
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1cccc(N(CCCN)c2n[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H17N5O3/c1-21-10-5-2-4-9(8-10)18(7-3-6-14)11-12(19)15-13(20)17-16-11/h2,4-5,8H,3,6-7,14H2,1H3,(H2,15,17,19,20)
InChIKeyCUXFAFIMLLACFX-UHFFFAOYSA-N
XLogP-0.05
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
CID 136972523
N'-(3-methoxyphenyl)-N'-pyridin-4-ylpropane-1,3-diamine
CID 43319003
N'-(3-methoxyphenyl)-N'-(6-methyl-2-pyridinyl)propane-1,3-diamine
CID 60877179
N'-(3-methoxyphenyl)-N'-(1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 65270073
N'-(5-fluoropyrimidin-2-yl)-N'-(3-methoxyphenyl)propane-1,3-diamine
CID 104606037
N'-(3-methoxyphenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 43136389
N'-(3-methoxyphenyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
CID 61251850
methyl N-(3-aminopropyl)-N-(3-methoxyphenyl)carbamate
CID 43136235
N'-(3-methoxyphenyl)-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190455
3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135421750
N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 64552499
N-(3-aminopropyl)-N-(3-methoxyphenyl)cyclopentanesulfonamide
CID 105360435

Frequently Asked Questions

What is the IUPAC name of 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione (CID 60871405) is 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione is COc1cccc(N(CCCN)c2n[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is CUXFAFIMLLACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-21-10-5-2-4-9(8-10)18(7-3-6-14)11-12(19)15-13(20)17-16-11/h2,4-5,8H,3,6-7,14H2,1H3,(H2,15,17,19,20).
What are the key properties of 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione?
6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 291.31 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(3-aminopropyl)-3-methoxyanilino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60871405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).