4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione

C18H22N6O4 — CID 71294142

IUPAC4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CC=C(c3cccc([N+](=O)[O-])n3)CC2)c1=O
InChIInChI=1S/C18H22N6O4/c1-21-17(25)13-19-23(18(21)26)10-3-2-9-22-11-7-14(8-12-22)15-5-4-6-16(20-15)24(27)28/h4-7,13H,2-3,8-12H2,1H3
InChIKeyGDRAXZTYZAYALT-UHFFFAOYSA-N
MW386.41 g/mol
LogP0.81
Rot. Bonds7

About 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione

4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 71294142) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID71294142
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(CCCCN2CC=C(c3cccc([N+](=O)[O-])n3)CC2)c1=O
InChIInChI=1S/C18H22N6O4/c1-21-17(25)13-19-23(18(21)26)10-3-2-9-22-11-7-14(8-12-22)15-5-4-6-16(20-15)24(27)28/h4-7,13H,2-3,8-12H2,1H3
InChIKeyGDRAXZTYZAYALT-UHFFFAOYSA-N
XLogP0.81
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 71294142) is 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(CCCCN2CC=C(c3cccc([N+](=O)[O-])n3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GDRAXZTYZAYALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-21-17(25)13-19-23(18(21)26)10-3-2-9-22-11-7-14(8-12-22)15-5-4-6-16(20-15)24(27)28/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 386.41 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-(6-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 71294142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).