[(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

C25H31N5O3 — CID 92616378

IUPAC[(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
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2c(C(C)C)noc2C)c1
InChIInChI=1S/C25H31N5O3/c1-15(2)22-21(16(3)33-28-22)24(31)30-12-8-11-20(30)23-19(14-26-25(27-23)29(4)5)17-9-7-10-18(13-17)32-6/h7,9-10,13-15,20H,8,11-12H2,1-6H3/t20-/m0/s1
InChIKeyZYTLZURFJCIOKN-FQEVSTJZSA-N
MW449.56 g/mol
LogP4.62
Rot. Bonds6

About [(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

[(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 (PubChem CID 92616378) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92616378
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name[(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
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2c(C(C)C)noc2C)c1
InChIInChI=1S/C25H31N5O3/c1-15(2)22-21(16(3)33-28-22)24(31)30-12-8-11-20(30)23-19(14-26-25(27-23)29(4)5)17-9-7-10-18(13-17)32-6/h7,9-10,13-15,20H,8,11-12H2,1-6H3/t20-/m0/s1
InChIKeyZYTLZURFJCIOKN-FQEVSTJZSA-N
XLogP4.62
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363
[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]pyrrolidin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 92588324
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
[2-[2-(dimethylamino)-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110218379
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
[2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methoxy-3-methylphenyl)methanone
CID 110218481
[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617445
[(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
3-[(2S)-2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 92616264

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2C(=O)c2c(C(C)C)noc2C)c1.
What is the InChIKey of [(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?
The InChIKey is ZYTLZURFJCIOKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-15(2)22-21(16(3)33-28-22)24(31)30-12-8-11-20(30)23-19(14-26-25(27-23)29(4)5)17-9-7-10-18(13-17)32-6/h7,9-10,13-15,20H,8,11-12H2,1-6H3/t20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 449.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 92616378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).