2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C21H22N4O3S — CID 136881533

IUPAC2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCCOc1ncccc1C(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H22N4O3S/c1-2-28-20-15(7-3-9-22-20)21(27)25-10-4-6-14(13-25)19-23-16(12-18(26)24-19)17-8-5-11-29-17/h3,5,7-9,11-12,14H,2,4,6,10,13H2,1H3,(H,23,24,26)
InChIKeyHWFDLFBZHPLVCZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.31
Rot. Bonds5

About 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136881533) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID136881533
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCCOc1ncccc1C(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1
InChIInChI=1S/C21H22N4O3S/c1-2-28-20-15(7-3-9-22-20)21(27)25-10-4-6-14(13-25)19-23-16(12-18(26)24-19)17-8-5-11-29-17/h3,5,7-9,11-12,14H,2,4,6,10,13H2,1H3,(H,23,24,26)
InChIKeyHWFDLFBZHPLVCZ-UHFFFAOYSA-N
XLogP3.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735485
2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881541
2-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735500
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136681799
2-[(3S)-1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136850282
2-[(3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136891411
2-[1-(2-ethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881771
2-[1-(4-pyridin-4-ylbutanoyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881534
tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate;2-piperidin-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one;propane;hydrochloride
CID 160815155
(2-ethoxy-3-pyridinyl)-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 125006022
(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
2-[(3R)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850443

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 136881533) is 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is CCOc1ncccc1C(=O)N1CCCC(c2nc(-c3cccs3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is HWFDLFBZHPLVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-28-20-15(7-3-9-22-20)21(27)25-10-4-6-14(13-25)19-23-16(12-18(26)24-19)17-8-5-11-29-17/h3,5,7-9,11-12,14H,2,4,6,10,13H2,1H3,(H,23,24,26).
What are the key properties of 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 410.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136881533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).