3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one

C19H25N7O — CID 11545138

IUPAC3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one
SMILESNCc1ccccc1CN1C(=O)N2CC=CN=C2N=C1N1CCCC(N)C1
InChIInChI=1S/C19H25N7O/c20-11-14-5-1-2-6-15(14)12-26-18(24-9-3-7-16(21)13-24)23-17-22-8-4-10-25(17)19(26)27/h1-2,4-6,8,16H,3,7,9-13,20-21H2
InChIKeyPZBKCHWKTOIPMJ-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.05
Rot. Bonds3

About 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one

3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one (PubChem CID 11545138) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one
PubChem CID11545138
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC Name3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one
SMILESNCc1ccccc1CN1C(=O)N2CC=CN=C2N=C1N1CCCC(N)C1
InChIInChI=1S/C19H25N7O/c20-11-14-5-1-2-6-15(14)12-26-18(24-9-3-7-16(21)13-24)23-17-22-8-4-10-25(17)19(26)27/h1-2,4-6,8,16H,3,7,9-13,20-21H2
InChIKeyPZBKCHWKTOIPMJ-UHFFFAOYSA-N
XLogP1.05
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one (CID 11545138) is 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one is NCc1ccccc1CN1C(=O)N2CC=CN=C2N=C1N1CCCC(N)C1.
What is the InChIKey of 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is PZBKCHWKTOIPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c20-11-14-5-1-2-6-15(14)12-26-18(24-9-3-7-16(21)13-24)23-17-22-8-4-10-25(17)19(26)27/h1-2,4-6,8,16H,3,7,9-13,20-21H2.
What are the key properties of 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one?
3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 367.46 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)-6H-pyrimido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 11545138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).