[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C19H18ClN5OS — CID 95815151

IUPAC[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5OS/c1-11-17(27-10-23-11)18(26)25-8-2-3-15(25)16-14(9-22-19(21)24-16)12-4-6-13(20)7-5-12/h4-7,9-10,15H,2-3,8H2,1H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyTVZBMKLKFKXXJX-HNNXBMFYSA-N
MW399.91 g/mol
LogP4.12
Rot. Bonds3

About [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 95815151) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID95815151
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5OS/c1-11-17(27-10-23-11)18(26)25-8-2-3-15(25)16-14(9-22-19(21)24-16)12-4-6-13(20)7-5-12/h4-7,9-10,15H,2-3,8H2,1H3,(H2,21,22,24)/t15-/m0/s1
InChIKeyTVZBMKLKFKXXJX-HNNXBMFYSA-N
XLogP4.12
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95815143
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 129456664
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836984
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
CID 124941489
[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 124952108
[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 110253139
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 92616047
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
5-[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 95815176
[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616095

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 95815151) is [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is TVZBMKLKFKXXJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-11-17(27-10-23-11)18(26)25-8-2-3-15(25)16-14(9-22-19(21)24-16)12-4-6-13(20)7-5-12/h4-7,9-10,15H,2-3,8H2,1H3,(H2,21,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 399.91 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 95815151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).