5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one

C20H21N5O3 — CID 124725323

IUPAC5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C[C@H](c3ccccc3)[C@@H](c3ncon3)C2)c(=O)c1C
InChIInChI=1S/C20H21N5O3/c1-13-14(2)21-11-25(20(13)27)10-18(26)24-8-16(15-6-4-3-5-7-15)17(9-24)19-22-12-28-23-19/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17+/m1/s1
InChIKeyDQBZCWCFMKYXCM-SJORKVTESA-N
MW379.42 g/mol
LogP1.65
Rot. Bonds4

About 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one (PubChem CID 124725323) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
PubChem CID124725323
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2C[C@H](c3ccccc3)[C@@H](c3ncon3)C2)c(=O)c1C
InChIInChI=1S/C20H21N5O3/c1-13-14(2)21-11-25(20(13)27)10-18(26)24-8-16(15-6-4-3-5-7-15)17(9-24)19-22-12-28-23-19/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17+/m1/s1
InChIKeyDQBZCWCFMKYXCM-SJORKVTESA-N
XLogP1.65
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one (CID 124725323) is 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2C[C@H](c3ccccc3)[C@@H](c3ncon3)C2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The InChIKey is DQBZCWCFMKYXCM-SJORKVTESA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13-14(2)21-11-25(20(13)27)10-18(26)24-8-16(15-6-4-3-5-7-15)17(9-24)19-22-12-28-23-19/h3-7,11-12,16-17H,8-10H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one has a molecular weight of 379.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-[(3R,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 124725323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).