7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one

C21H26N8O — CID 146602343

IUPAC7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=Nc1nc(C)nn1/C=C(\C)c1cc(=O)n2cc(N3C[C@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C21H26N8O/c1-13(9-29-21(22-5)24-16(4)26-29)18-8-20(30)28-12-17(6-7-19(28)25-18)27-10-14(2)23-15(3)11-27/h6-9,12,14-15,23H,5,10-11H2,1-4H3/b13-9+/t14-,15-/m0/s1
InChIKeyFBYRQEOLROQGOG-FQSSWDBKSA-N
MW406.49 g/mol
LogP2.13
Rot. Bonds4

About 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one

7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 146602343) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID146602343
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=Nc1nc(C)nn1/C=C(\C)c1cc(=O)n2cc(N3C[C@H](C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C21H26N8O/c1-13(9-29-21(22-5)24-16(4)26-29)18-8-20(30)28-12-17(6-7-19(28)25-18)27-10-14(2)23-15(3)11-27/h6-9,12,14-15,23H,5,10-11H2,1-4H3/b13-9+/t14-,15-/m0/s1
InChIKeyFBYRQEOLROQGOG-FQSSWDBKSA-N
XLogP2.13
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one (CID 146602343) is 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one is C=Nc1nc(C)nn1/C=C(\C)c1cc(=O)n2cc(N3C[C@H](C)N[C@@H](C)C3)ccc2n1.
What is the InChIKey of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FBYRQEOLROQGOG-FQSSWDBKSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13(9-29-21(22-5)24-16(4)26-29)18-8-20(30)28-12-17(6-7-19(28)25-18)27-10-14(2)23-15(3)11-27/h6-9,12,14-15,23H,5,10-11H2,1-4H3/b13-9+/t14-,15-/m0/s1.
What are the key properties of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one?
7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[(E)-1-[3-methyl-5-(methylideneamino)-1,2,4-triazol-1-yl]prop-1-en-2-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146602343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).