2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C22H26F2N4O — CID 142511255

IUPAC2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F
InChIInChI=1S/C22H26F2N4O/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27/h5-7,12-14,25H,2,8-11H2,1,3-4H3/b16-5?,18-12+
InChIKeySWOCRNWSBVCQHJ-QNSCBXGOSA-N
MW400.47 g/mol
LogP3.67
Rot. Bonds5

About 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511255) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID142511255
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F
InChIInChI=1S/C22H26F2N4O/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27/h5-7,12-14,25H,2,8-11H2,1,3-4H3/b16-5?,18-12+
InChIKeySWOCRNWSBVCQHJ-QNSCBXGOSA-N
XLogP3.67
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 142511255) is 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is C=C(C)/C(=C\C(=CC)c1cc(=O)n2cc(N3CCNCC3)ccc2n1)C(C)(F)F.
What is the InChIKey of 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SWOCRNWSBVCQHJ-QNSCBXGOSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-5-16(12-18(15(2)3)22(4,23)24)19-13-21(29)28-14-17(6-7-20(28)26-19)27-10-8-25-9-11-27/h5-7,12-14,25H,2,8-11H2,1,3-4H3/b16-5?,18-12+.
What are the key properties of 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?
2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 400.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-5-(1,1-difluoroethyl)-6-methylhepta-2,4,6-trien-3-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).