2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C25H31N5O — CID 142511014

IUPAC2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCC/C(C)=C(C)/C=C1/C=C(c2cc(=O)n3cc(N4CCNCC4)ccc3n2)C=CN1C
InChIInChI=1S/C25H31N5O/c1-5-18(2)19(3)14-22-15-20(8-11-28(22)4)23-16-25(31)30-17-21(6-7-24(30)27-23)29-12-9-26-10-13-29/h6-8,11,14-17,26H,5,9-10,12-13H2,1-4H3/b19-18+,22-14-
InChIKeyQETMAQJAYYJYMP-UIFYJBIOSA-N
MW417.56 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511014) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID142511014
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCC/C(C)=C(C)/C=C1/C=C(c2cc(=O)n3cc(N4CCNCC4)ccc3n2)C=CN1C
InChIInChI=1S/C25H31N5O/c1-5-18(2)19(3)14-22-15-20(8-11-28(22)4)23-16-25(31)30-17-21(6-7-24(30)27-23)29-12-9-26-10-13-29/h6-8,11,14-17,26H,5,9-10,12-13H2,1-4H3/b19-18+,22-14-
InChIKeyQETMAQJAYYJYMP-UIFYJBIOSA-N
XLogP3.58
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 142511014) is 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is CC/C(C)=C(C)/C=C1/C=C(c2cc(=O)n3cc(N4CCNCC4)ccc3n2)C=CN1C.
What is the InChIKey of 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QETMAQJAYYJYMP-UIFYJBIOSA-N. The full InChI is InChI=1S/C25H31N5O/c1-5-18(2)19(3)14-22-15-20(8-11-28(22)4)23-16-25(31)30-17-21(6-7-24(30)27-23)29-12-9-26-10-13-29/h6-8,11,14-17,26H,5,9-10,12-13H2,1-4H3/b19-18+,22-14-.
What are the key properties of 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-2,3-dimethylpent-2-enylidene]-1-methyl-4-pyridinyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).