3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C23H26N4O6S — CID 16622334

IUPAC3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1OCC
InChIInChI=1S/C23H26N4O6S/c1-3-32-19-9-8-17(15-20(19)33-4-2)34(30,31)26-13-11-25(12-14-26)22(28)18-16-24-21-7-5-6-10-27(21)23(18)29/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyUVTVVCRQHWCCMY-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.64
Rot. Bonds7

About 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16622334) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16622334
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1OCC
InChIInChI=1S/C23H26N4O6S/c1-3-32-19-9-8-17(15-20(19)33-4-2)34(30,31)26-13-11-25(12-14-26)22(28)18-16-24-21-7-5-6-10-27(21)23(18)29/h5-10,15-16H,3-4,11-14H2,1-2H3
InChIKeyUVTVVCRQHWCCMY-UHFFFAOYSA-N
XLogP1.64
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 46472728
1-(2-chlorophenyl)-4-(3,4-diethoxyphenyl)sulfonylpiperazine
CID 9030930
3-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 70743583
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 24676961
3-(3-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119580673
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
3-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 24675717
(2R)-2-[4-(3,4-diethoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97029826
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
2-[4-(3,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 9190138
1-[4-(3-chloro-4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817212

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 16622334) is 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)cc1OCC.
What is the InChIKey of 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UVTVVCRQHWCCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-3-32-19-9-8-17(15-20(19)33-4-2)34(30,31)26-13-11-25(12-14-26)22(28)18-16-24-21-7-5-6-10-27(21)23(18)29/h5-10,15-16H,3-4,11-14H2,1-2H3.
What are the key properties of 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 486.55 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-diethoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16622334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).