1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C18H21N3O4 — CID 166309527

IUPAC1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCc1ccc(C2(O)CCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)18(25)8-11-21(12-18)16(23)7-10-20-9-6-15(22)19-17(20)24/h2-6,9,25H,7-8,10-12H2,1H3,(H,19,22,24)
InChIKeyASSMOHPXLLQHOR-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.36
Rot. Bonds4

About 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 166309527) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID166309527
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCc1ccc(C2(O)CCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)cc1
InChIInChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)18(25)8-11-21(12-18)16(23)7-10-20-9-6-15(22)19-17(20)24/h2-6,9,25H,7-8,10-12H2,1H3,(H,19,22,24)
InChIKeyASSMOHPXLLQHOR-UHFFFAOYSA-N
XLogP0.36
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-methyl-3-phenylpiperidin-1-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 72871274
1-[3-[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 97110704
ethyl 3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 163559510
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90506360
4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 46975838
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone
CID 166280981
ethyl 4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxylate
CID 3019411
1-[3-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90508680
1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 91777595
1-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 103726896

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 166309527) is 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is Cc1ccc(C2(O)CCN(C(=O)CCn3ccc(=O)[nH]c3=O)C2)cc1.
What is the InChIKey of 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is ASSMOHPXLLQHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-2-4-14(5-3-13)18(25)8-11-21(12-18)16(23)7-10-20-9-6-15(22)19-17(20)24/h2-6,9,25H,7-8,10-12H2,1H3,(H,19,22,24).
What are the key properties of 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 343.38 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 166309527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).