butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C20H29N5O — CID 142511098

IUPACbutane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCC.[H]/N=C/C(=C\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C16H19N5O.C4H10/c1-2-12(10-17)14-9-16(22)21-11-13(3-4-15(21)19-14)20-7-5-18-6-8-20;1-3-4-2/h2-4,9-11,17-18H,5-8H2,1H3;3-4H2,1-2H3/b12-2+,17-10+;
InChIKeyCNKSIPCOULBDKD-BSBGWIGYSA-N
MW355.49 g/mol
LogP2.96
Rot. Bonds4

About butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511098) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Namebutane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID142511098
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Namebutane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCC.[H]/N=C/C(=C\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C16H19N5O.C4H10/c1-2-12(10-17)14-9-16(22)21-11-13(3-4-15(21)19-14)20-7-5-18-6-8-20;1-3-4-2/h2-4,9-11,17-18H,5-8H2,1H3;3-4H2,1-2H3/b12-2+,17-10+;
InChIKeyCNKSIPCOULBDKD-BSBGWIGYSA-N
XLogP2.96
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 142511098) is butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is CCCC.[H]/N=C/C(=C\C)c1cc(=O)n2cc(N3CCNCC3)ccc2n1.
What is the InChIKey of butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CNKSIPCOULBDKD-BSBGWIGYSA-N. The full InChI is InChI=1S/C16H19N5O.C4H10/c1-2-12(10-17)14-9-16(22)21-11-13(3-4-15(21)19-14)20-7-5-18-6-8-20;1-3-4-2/h2-4,9-11,17-18H,5-8H2,1H3;3-4H2,1-2H3/b12-2+,17-10+;.
What are the key properties of butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).