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

C22H26N6O2S — CID 92616263

IUPAC[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(OC)c1
InChIInChI=1S/C22H26N6O2S/c1-5-17-20(31-26-25-17)21(29)28-11-7-10-18(28)19-16(13-23-22(24-19)27(2)3)14-8-6-9-15(12-14)30-4/h6,8-9,12-13,18H,5,7,10-11H2,1-4H3/t18-/m0/s1
InChIKeyOISLGCRVJBWLQF-SFHVURJKSA-N
MW438.56 g/mol
LogP3.61
Rot. Bonds6

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

[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 92616263) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID92616263
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(OC)c1
InChIInChI=1S/C22H26N6O2S/c1-5-17-20(31-26-25-17)21(29)28-11-7-10-18(28)19-16(13-23-22(24-19)27(2)3)14-8-6-9-15(12-14)30-4/h6,8-9,12-13,18H,5,7,10-11H2,1-4H3/t18-/m0/s1
InChIKeyOISLGCRVJBWLQF-SFHVURJKSA-N
XLogP3.61
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616258
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
[(2R)-2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617707
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92617774
1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 92616378
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51594322
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
(4-ethylthiadiazol-5-yl)-[3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 110092300
[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110218379

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 92616263) is [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(OC)c1.
What is the InChIKey of [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is OISLGCRVJBWLQF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-5-17-20(31-26-25-17)21(29)28-11-7-10-18(28)19-16(13-23-22(24-19)27(2)3)14-8-6-9-15(12-14)30-4/h6,8-9,12-13,18H,5,7,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 438.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92616263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).