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

C25H32N4O3 — CID 110247577

IUPAC1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(CC(=O)N2CCCC2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1
InChIInChI=1S/C25H32N4O3/c1-3-15-32-20-10-8-19(9-11-20)16-23(30)29-14-6-7-22(29)24-26-17-21(18(2)27-24)25(31)28-12-4-5-13-28/h8-11,17,22H,3-7,12-16H2,1-2H3
InChIKeyOHTQATJASNKXRX-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.72
Rot. Bonds7

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

1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone (PubChem CID 110247577) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
PubChem CID110247577
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
SMILESCCCOc1ccc(CC(=O)N2CCCC2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1
InChIInChI=1S/C25H32N4O3/c1-3-15-32-20-10-8-19(9-11-20)16-23(30)29-14-6-7-22(29)24-26-17-21(18(2)27-24)25(31)28-12-4-5-13-28/h8-11,17,22H,3-7,12-16H2,1-2H3
InChIKeyOHTQATJASNKXRX-UHFFFAOYSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92637367
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
2-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247543
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
3-(4-fluorophenyl)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110247872
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247544
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637374
2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92637229
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353
2-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92637446
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 95805927
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone?
The IUPAC name of 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone (CID 110247577) is 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone is CCCOc1ccc(CC(=O)N2CCCC2c2ncc(C(=O)N3CCCC3)c(C)n2)cc1.
What is the InChIKey of 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone?
The InChIKey is OHTQATJASNKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-3-15-32-20-10-8-19(9-11-20)16-23(30)29-14-6-7-22(29)24-26-17-21(18(2)27-24)25(31)28-12-4-5-13-28/h8-11,17,22H,3-7,12-16H2,1-2H3.
What are the key properties of 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone?
1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone is sourced from PubChem (CID 110247577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).