6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C25H28N8O2 — CID 67307946

IUPAC6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCCN4CCCC4)cc3)nnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C25H28N8O2/c1-31-24(34)21-23(33(25(31)35)17-18-6-4-11-26-16-18)30-29-22(28-21)19-7-9-20(10-8-19)27-12-5-15-32-13-2-3-14-32/h4,6-11,16,27H,2-3,5,12-15,17H2,1H3
InChIKeyRBPZJACNVOLBAD-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.89
Rot. Bonds8

About 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307946) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307946
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(-c3ccc(NCCCN4CCCC4)cc3)nnc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C25H28N8O2/c1-31-24(34)21-23(33(25(31)35)17-18-6-4-11-26-16-18)30-29-22(28-21)19-7-9-20(10-8-19)27-12-5-15-32-13-2-3-14-32/h4,6-11,16,27H,2-3,5,12-15,17H2,1H3
InChIKeyRBPZJACNVOLBAD-UHFFFAOYSA-N
XLogP1.89
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(diethylamino)ethylamino]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67306697
6-methyl-3-(2-piperidin-1-ylethylamino)-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307821
3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307797
3-(3-aminopropoxy)-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307263
6-methyl-3-(2-morpholin-4-ylethoxy)-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307437
4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 67307999
8-[(3-fluorophenyl)methyl]-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67309011
3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307856
6,8-dimethyl-3-(pyridin-3-ylmethylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 16761612
3-[4-(2-aminoethylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307657
1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011136
N-(2-pyridin-3-ylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 54961065

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307946) is 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(-c3ccc(NCCCN4CCCC4)cc3)nnc2n(Cc2cccnc2)c1=O.
What is the InChIKey of 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is RBPZJACNVOLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-31-24(34)21-23(33(25(31)35)17-18-6-4-11-26-16-18)30-29-22(28-21)19-7-9-20(10-8-19)27-12-5-15-32-13-2-3-14-32/h4,6-11,16,27H,2-3,5,12-15,17H2,1H3.
What are the key properties of 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 472.55 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).