3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C23H27ClN4O3 — CID 92637367

IUPAC3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1nc([C@H]2CCCN2C(=O)CCOc2ccc(Cl)cc2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C23H27ClN4O3/c1-16-19(23(30)27-11-2-3-12-27)15-25-22(26-16)20-5-4-13-28(20)21(29)10-14-31-18-8-6-17(24)7-9-18/h6-9,15,20H,2-5,10-14H2,1H3/t20-/m1/s1
InChIKeyPCIAPSDYFLWAGZ-HXUWFJFHSA-N
MW442.95 g/mol
LogP3.81
Rot. Bonds6

About 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92637367) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID92637367
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1nc([C@H]2CCCN2C(=O)CCOc2ccc(Cl)cc2)ncc1C(=O)N1CCCC1
InChIInChI=1S/C23H27ClN4O3/c1-16-19(23(30)27-11-2-3-12-27)15-25-22(26-16)20-5-4-13-28(20)21(29)10-14-31-18-8-6-17(24)7-9-18/h6-9,15,20H,2-5,10-14H2,1H3/t20-/m1/s1
InChIKeyPCIAPSDYFLWAGZ-HXUWFJFHSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-propoxyphenyl)ethanone
CID 110247577
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
4-(2-fluorophenoxy)-1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637374
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-(2,4-difluorophenoxy)-1-[(2S)-2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92637446
1-[(2S)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 92637353
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963
2-[(2S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 95805927
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
2-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247543
2-[(2R)-1-(2-acetamidoacetyl)piperidin-2-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92636569

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92637367) is 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is Cc1nc([C@H]2CCCN2C(=O)CCOc2ccc(Cl)cc2)ncc1C(=O)N1CCCC1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PCIAPSDYFLWAGZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-16-19(23(30)27-11-2-3-12-27)15-25-22(26-16)20-5-4-13-28(20)21(29)10-14-31-18-8-6-17(24)7-9-18/h6-9,15,20H,2-5,10-14H2,1H3/t20-/m1/s1.
What are the key properties of 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 442.95 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-[(2R)-2-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92637367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).