2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C22H26N4O2S — CID 97117782

IUPAC2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCC[C@@H]1c1nccs1
InChIInChI=1S/C22H26N4O2S/c27-18-16(20(28)26-4-1-2-17(26)19-23-3-5-29-19)12-24-21(25-18)22-9-13-6-14(10-22)8-15(7-13)11-22/h3,5,12-15,17H,1-2,4,6-11H2,(H,24,25,27)/t13?,14?,15?,17-,22?/m1/s1
InChIKeyKRAOQVATPXVMQU-DCJJRUGTSA-N
MW410.54 g/mol
LogP3.67
Rot. Bonds3

About 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 97117782) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID97117782
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCC[C@@H]1c1nccs1
InChIInChI=1S/C22H26N4O2S/c27-18-16(20(28)26-4-1-2-17(26)19-23-3-5-29-19)12-24-21(25-18)22-9-13-6-14(10-22)8-15(7-13)11-22/h3,5,12-15,17H,1-2,4,6-11H2,(H,24,25,27)/t13?,14?,15?,17-,22?/m1/s1
InChIKeyKRAOQVATPXVMQU-DCJJRUGTSA-N
XLogP3.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride
CID 154898192
5-chloro-3-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 29181945
(5-cyclohexyl-1H-pyrazol-4-yl)-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 97110192
9-hydroxy-3-[(2S)-2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 126452521
9-hydroxy-3-[(2R)-2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 126452520
cyclobutyl-[4-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 97154928
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691
4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 122131298
2-(1-adamantyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97147794
(3-aminocyclohexyl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 119873463
(4S)-1-propan-2-yl-4-[(2S)-2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95770198
2-(1-adamantyl)-N-[[(3R)-oxan-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97137685

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 97117782) is 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCC[C@@H]1c1nccs1.
What is the InChIKey of 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is KRAOQVATPXVMQU-DCJJRUGTSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-18-16(20(28)26-4-1-2-17(26)19-23-3-5-29-19)12-24-21(25-18)22-9-13-6-14(10-22)8-15(7-13)11-22/h3,5,12-15,17H,1-2,4,6-11H2,(H,24,25,27)/t13?,14?,15?,17-,22?/m1/s1.
What are the key properties of 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 410.54 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 97117782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).