[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

C21H23ClN6OS — CID 92616258

IUPAC[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN6OS/c1-4-16-19(30-26-25-16)20(29)28-10-6-9-17(28)18-15(12-23-21(24-18)27(2)3)13-7-5-8-14(22)11-13/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3/t17-/m1/s1
InChIKeyJVNHOWHBSPHARI-QGZVFWFLSA-N
MW442.98 g/mol
LogP4.25
Rot. Bonds5

About [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 92616258) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID92616258
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN6OS/c1-4-16-19(30-26-25-16)20(29)28-10-6-9-17(28)18-15(12-23-21(24-18)27(2)3)13-7-5-8-14(22)11-13/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3/t17-/m1/s1
InChIKeyJVNHOWHBSPHARI-QGZVFWFLSA-N
XLogP4.25
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.98
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617774
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 92617994
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 110266357
[(2R)-2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617707
(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616167

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 92616258) is [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1.
What is the InChIKey of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is JVNHOWHBSPHARI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-4-16-19(30-26-25-16)20(29)28-10-6-9-17(28)18-15(12-23-21(24-18)27(2)3)13-7-5-8-14(22)11-13/h5,7-8,11-12,17H,4,6,9-10H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 442.98 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92616258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).