1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

C25H32N4O3 — CID 92637353

IUPAC1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)COc2ccccc2C(C)C)ncc1C(=O)N1CCCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)19-9-4-5-11-22(19)32-16-23(30)29-14-8-10-21(29)24-26-15-20(18(3)27-24)25(31)28-12-6-7-13-28/h4-5,9,11,15,17,21H,6-8,10,12-14,16H2,1-3H3/t21-/m0/s1
InChIKeyCVHTTWVKCIZNMV-NRFANRHFSA-N
MW436.56 g/mol
LogP3.89
Rot. Bonds6

About 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone

1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 92637353) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID92637353
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)COc2ccccc2C(C)C)ncc1C(=O)N1CCCC1
InChIInChI=1S/C25H32N4O3/c1-17(2)19-9-4-5-11-22(19)32-16-23(30)29-14-8-10-21(29)24-26-15-20(18(3)27-24)25(31)28-12-6-7-13-28/h4-5,9,11,15,17,21H,6-8,10,12-14,16H2,1-3H3/t21-/m0/s1
InChIKeyCVHTTWVKCIZNMV-NRFANRHFSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92637446
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637374
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
2-(2-methoxyphenoxy)-1-[2-[2-methyl-5-(piperidine-1-carbonyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110248302
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 41015451
1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
CID 110247577
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963
2-[1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 110247652
2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637333

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone (CID 92637353) is 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is Cc1nc([C@@H]2CCCN2C(=O)COc2ccccc2C(C)C)ncc1C(=O)N1CCCC1.
What is the InChIKey of 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is CVHTTWVKCIZNMV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(2)19-9-4-5-11-22(19)32-16-23(30)29-14-8-10-21(29)24-26-15-20(18(3)27-24)25(31)28-12-6-7-13-28/h4-5,9,11,15,17,21H,6-8,10,12-14,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone?
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 92637353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).