1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

C20H24N5O2+ — CID 169130176

IUPAC1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(nc(-c3ccccc3)nc2C2CCN(C)[N+]2=O)C1
InChIInChI=1S/C20H24N5O2/c1-3-18(26)24-12-9-15-16(13-24)21-20(14-7-5-4-6-8-14)22-19(15)17-10-11-23(2)25(17)27/h4-8,17H,3,9-13H2,1-2H3/q+1
InChIKeyWVQZDAYNQVIZDE-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (PubChem CID 169130176) has the molecular formula C20H24N5O2+ and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
PubChem CID169130176
Molecular FormulaC20H24N5O2+
Molecular Weight366.45 g/mol
Exact Mass366.19
IUPAC Name1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(nc(-c3ccccc3)nc2C2CCN(C)[N+]2=O)C1
InChIInChI=1S/C20H24N5O2/c1-3-18(26)24-12-9-15-16(13-24)21-20(14-7-5-4-6-8-14)22-19(15)17-10-11-23(2)25(17)27/h4-8,17H,3,9-13H2,1-2H3/q+1
InChIKeyWVQZDAYNQVIZDE-UHFFFAOYSA-N
XLogP2.51
TPSA69.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 24816627
4-Methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 45876187
5-Ethyl-3-[[4-(7-fluoroquinazolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56792724
Rel-1-[(5R,8S)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidin-10-YL]-2-methyl-1-propanone
CID 110196745
1-[4-[5-[(3-Fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 4581924
1-(4-{5-[(3-Fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-YL}piperazin-1-YL)-2,2-dimethylpropan-1-one
CID 4611432
1-(4-{5-[(2-Fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-YL}piperazin-1-YL)-2,2-dimethylpropan-1-one
CID 8063687
1-(4-{6-Ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazin-1-YL)-2-methylpropan-1-one
CID 8081462
1-(4-{6-Ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazin-1-YL)propan-1-one
CID 8081638
1-(4-{5-[(2-Fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-YL}piperazin-1-YL)-2-methylpropan-1-one
CID 8089632
1-(4-{6-Ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-YL}piperazin-1-YL)ethan-1-one
CID 8089639
1-[4-[2-(3-Fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 8092482

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The IUPAC name of 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (CID 169130176) is 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is CCC(=O)N1CCc2c(nc(-c3ccccc3)nc2C2CCN(C)[N+]2=O)C1.
What is the InChIKey of 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The InChIKey is WVQZDAYNQVIZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O2/c1-3-18(26)24-12-9-15-16(13-24)21-20(14-7-5-4-6-8-14)22-19(15)17-10-11-23(2)25(17)27/h4-8,17H,3,9-13H2,1-2H3/q+1.
What are the key properties of 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one has a molecular weight of 366.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-2-oxopyrazolidin-2-ium-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is sourced from PubChem (CID 169130176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).