7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one

C22H27FN4O — CID 142511306

IUPAC7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(F)=C\C(=C/C)c1cc(=O)n2cc(N3CC(C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C22H27FN4O/c1-6-17(9-19(23)14(2)3)20-10-22(28)27-13-18(7-8-21(27)25-20)26-11-15(4)24-16(5)12-26/h6-10,13,15-16,24H,2,11-12H2,1,3-5H3/b17-6+,19-9+/t15-,16?/m0/s1
InChIKeyIEQDTDCALRGYIF-WQJSYGAXSA-N
MW382.48 g/mol
LogP3.71
Rot. Bonds4

About 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one

7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511306) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511306
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=C(C)/C(F)=C\C(=C/C)c1cc(=O)n2cc(N3CC(C)N[C@@H](C)C3)ccc2n1
InChIInChI=1S/C22H27FN4O/c1-6-17(9-19(23)14(2)3)20-10-22(28)27-13-18(7-8-21(27)25-20)26-11-15(4)24-16(5)12-26/h6-10,13,15-16,24H,2,11-12H2,1,3-5H3/b17-6+,19-9+/t15-,16?/m0/s1
InChIKeyIEQDTDCALRGYIF-WQJSYGAXSA-N
XLogP3.71
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.71
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 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one (CID 142511306) is 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one is C=C(C)/C(F)=C\C(=C/C)c1cc(=O)n2cc(N3CC(C)N[C@@H](C)C3)ccc2n1.
What is the InChIKey of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IEQDTDCALRGYIF-WQJSYGAXSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-6-17(9-19(23)14(2)3)20-10-22(28)27-13-18(7-8-21(27)25-20)26-11-15(4)24-16(5)12-26/h6-10,13,15-16,24H,2,11-12H2,1,3-5H3/b17-6+,19-9+/t15-,16?/m0/s1.
What are the key properties of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one?
7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 382.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-2-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).