2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C16H18FN5O2 — CID 67426282

IUPAC2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(=O)N1C[C@@H](F)[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)C1
InChIInChI=1S/C16H18FN5O2/c1-10(23)22-8-12(17)14(9-22)20-16-19-13(7-15(24)21(16)2)11-3-5-18-6-4-11/h3-7,12,14H,8-9H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyONJICUVARGLFHO-TZMCWYRMSA-N
MW331.35 g/mol
LogP0.82
Rot. Bonds3

About 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 67426282) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID67426282
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCC(=O)N1C[C@@H](F)[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)C1
InChIInChI=1S/C16H18FN5O2/c1-10(23)22-8-12(17)14(9-22)20-16-19-13(7-15(24)21(16)2)11-3-5-18-6-4-11/h3-7,12,14H,8-9H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyONJICUVARGLFHO-TZMCWYRMSA-N
XLogP0.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 67426282) is 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CC(=O)N1C[C@@H](F)[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)C1.
What is the InChIKey of 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is ONJICUVARGLFHO-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10(23)22-8-12(17)14(9-22)20-16-19-13(7-15(24)21(16)2)11-3-5-18-6-4-11/h3-7,12,14H,8-9H2,1-2H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 331.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67426282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).