8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C20H31N7O2 — CID 67308429

IUPAC8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(CNCCCN3CCCCC3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H31N7O2/c1-25-19(28)17-18(27(20(25)29)15-8-3-4-9-15)24-23-16(22-17)14-21-10-7-13-26-11-5-2-6-12-26/h15,21H,2-14H2,1H3
InChIKeyPTBORPZEBVXVAC-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.97
Rot. Bonds7

About 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308429) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308429
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(CNCCCN3CCCCC3)nnc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H31N7O2/c1-25-19(28)17-18(27(20(25)29)15-8-3-4-9-15)24-23-16(22-17)14-21-10-7-13-26-11-5-2-6-12-26/h15,21H,2-14H2,1H3
InChIKeyPTBORPZEBVXVAC-UHFFFAOYSA-N
XLogP0.97
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308429) is 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(CNCCCN3CCCCC3)nnc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is PTBORPZEBVXVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-25-19(28)17-18(27(20(25)29)15-8-3-4-9-15)24-23-16(22-17)14-21-10-7-13-26-11-5-2-6-12-26/h15,21H,2-14H2,1H3.
What are the key properties of 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 401.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-methyl-3-[(3-piperidin-1-ylpropylamino)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).