7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

C21H21FN4O4 — CID 125008178

IUPAC7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCN(C(=O)COc4ccc(F)cc4)C3)nc2n(C)c1=O
InChIInChI=1S/C21H21FN4O4/c1-24-19-16(20(28)25(2)21(24)29)7-8-17(23-19)13-9-10-26(11-13)18(27)12-30-15-5-3-14(22)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyUTGIRRRKOQKYIV-ZDUSSCGKSA-N
MW412.42 g/mol
LogP1.17
Rot. Bonds4

About 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 125008178) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID125008178
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCN(C(=O)COc4ccc(F)cc4)C3)nc2n(C)c1=O
InChIInChI=1S/C21H21FN4O4/c1-24-19-16(20(28)25(2)21(24)29)7-8-17(23-19)13-9-10-26(11-13)18(27)12-30-15-5-3-14(22)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyUTGIRRRKOQKYIV-ZDUSSCGKSA-N
XLogP1.17
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-7-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127251304
7-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110264732
7-[(3S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 92630847
1,3-dimethyl-7-[(3R)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 124987444
1,3-dimethyl-7-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127252066
7-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 124962993
1,3-dimethyl-7-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127252071
N-[4-[(3S)-3-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124956301
N-[4-[(3R)-3-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124956302
7-[1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110267067
2-(4-fluorophenoxy)-1-[3-(3-methylimidazo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethanone
CID 83275831
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 125008178) is 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc([C@H]3CCN(C(=O)COc4ccc(F)cc4)C3)nc2n(C)c1=O.
What is the InChIKey of 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UTGIRRRKOQKYIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-24-19-16(20(28)25(2)21(24)29)7-8-17(23-19)13-9-10-26(11-13)18(27)12-30-15-5-3-14(22)4-6-15/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 412.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 125008178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).