2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one

C18H27N5O — CID 85464597

IUPAC2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C2NC(=O)C3C(NCCC3c3ccccc3)N2)CC1
InChIInChI=1S/C18H27N5O/c1-22-9-11-23(12-10-22)18-20-16-15(17(24)21-18)14(7-8-19-16)13-5-3-2-4-6-13/h2-6,14-16,18-20H,7-12H2,1H3,(H,21,24)
InChIKeyCADSNQMSWXYADF-UHFFFAOYSA-N
MW329.45 g/mol
LogP-0.04
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one

2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 85464597) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID85464597
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CCN(C2NC(=O)C3C(NCCC3c3ccccc3)N2)CC1
InChIInChI=1S/C18H27N5O/c1-22-9-11-23(12-10-22)18-20-16-15(17(24)21-18)14(7-8-19-16)13-5-3-2-4-6-13/h2-6,14-16,18-20H,7-12H2,1H3,(H,21,24)
InChIKeyCADSNQMSWXYADF-UHFFFAOYSA-N
XLogP-0.04
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 75587972
1-methyl-5-(4-phenylphenyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 73259374
5-(4-methylpiperazin-1-yl)-7,8-diphenyl-3-azabicyclo[3.2.2]nonan-2-one
CID 51347514
6-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-diazinan-4-one
CID 73369318
(3R)-1-[(3R)-3-phenylpyrrolidin-2-yl]pyrrolidin-3-ol
CID 173069535
3-phenyl-2-propan-2-ylpyrrolidine
CID 64689457
[(2R,3S)-3-phenylpyrrolidin-2-yl]methanol
CID 98008478
(2S,3R)-3-phenyl-2-propan-2-ylpyrrolidine
CID 124508929
2-ethyl-3-phenylpyrrolidine
CID 62354556
(4-methylpiperazin-1-yl)-(4-phenylpyrrolidin-3-yl)methanone
CID 42825204
6-phenyl-2-(4-phenylpiperazin-1-yl)-1,3-diazinan-4-one
CID 78248250
methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
CID 173061877

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one (CID 85464597) is 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one is CN1CCN(C2NC(=O)C3C(NCCC3c3ccccc3)N2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CADSNQMSWXYADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-22-9-11-23(12-10-22)18-20-16-15(17(24)21-18)14(7-8-19-16)13-5-3-2-4-6-13/h2-6,14-16,18-20H,7-12H2,1H3,(H,21,24).
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one?
2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 329.45 g/mol, XLogP of -0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 85464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).