(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C18H20N4O4 — CID 133123299

IUPAC(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccn3)C2)c(=O)n1
InChIInChI=1S/C18H20N4O4/c1-11-7-12(2)22(18(26)20-11)10-16(23)21-8-13(14(9-21)17(24)25)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyFNGIFGVVCCTFJK-KBPBESRZSA-N
MW356.38 g/mol
LogP0.58
Rot. Bonds4

About (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 133123299) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID133123299
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccn3)C2)c(=O)n1
InChIInChI=1S/C18H20N4O4/c1-11-7-12(2)22(18(26)20-11)10-16(23)21-8-13(14(9-21)17(24)25)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyFNGIFGVVCCTFJK-KBPBESRZSA-N
XLogP0.58
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 133123299) is (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1cc(C)n(CC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccn3)C2)c(=O)n1.
What is the InChIKey of (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FNGIFGVVCCTFJK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-7-12(2)22(18(26)20-11)10-16(23)21-8-13(14(9-21)17(24)25)15-5-3-4-6-19-15/h3-7,13-14H,8-10H2,1-2H3,(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133123299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).