(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

C21H21ClN4O3 — CID 110218452

IUPAC(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC1c1nc(C)ncc1-c1cc(C)no1
InChIInChI=1S/C21H21ClN4O3/c1-12-9-19(29-25-12)16-11-23-13(2)24-20(16)17-5-4-8-26(17)21(27)15-10-14(22)6-7-18(15)28-3/h6-7,9-11,17H,4-5,8H2,1-3H3
InChIKeyXPOZBPFYNVIJRT-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.39
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 110218452) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID110218452
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC1c1nc(C)ncc1-c1cc(C)no1
InChIInChI=1S/C21H21ClN4O3/c1-12-9-19(29-25-12)16-11-23-13(2)24-20(16)17-5-4-8-26(17)21(27)15-10-14(22)6-7-18(15)28-3/h6-7,9-11,17H,4-5,8H2,1-3H3
InChIKeyXPOZBPFYNVIJRT-UHFFFAOYSA-N
XLogP4.39
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110218458
[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 92561331
[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 110218481
2-(3,4-dichlorophenyl)-1-[(2S)-2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92554412
[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110218535
5-[4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-3-methyl-1,2-oxazole
CID 110218456
1-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 110218537
[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110218538
[(2S)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 92587558
(3-methoxyphenyl)-[(3S)-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 51584575
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
[(2R)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 92554449

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone (CID 110218452) is (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCCC1c1nc(C)ncc1-c1cc(C)no1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XPOZBPFYNVIJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12-9-19(29-25-12)16-11-23-13(2)24-20(16)17-5-4-8-26(17)21(27)15-10-14(22)6-7-18(15)28-3/h6-7,9-11,17H,4-5,8H2,1-3H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 412.88 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[2-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).