2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C15H18FN5O — CID 24797840

IUPAC2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCN1C[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)[C@@H](F)C1
InChIInChI=1S/C15H18FN5O/c1-20-8-11(16)13(9-20)19-15-18-12(7-14(22)21(15)2)10-3-5-17-6-4-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/t11-,13-/m0/s1
InChIKeySWKXLOBFJDWKGC-AAEUAGOBSA-N
MW303.34 g/mol
LogP0.91
Rot. Bonds3

About 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 24797840) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID24797840
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCN1C[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)[C@@H](F)C1
InChIInChI=1S/C15H18FN5O/c1-20-8-11(16)13(9-20)19-15-18-12(7-14(22)21(15)2)10-3-5-17-6-4-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/t11-,13-/m0/s1
InChIKeySWKXLOBFJDWKGC-AAEUAGOBSA-N
XLogP0.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 24797840) is 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CN1C[C@H](Nc2nc(-c3ccncc3)cc(=O)n2C)[C@@H](F)C1.
What is the InChIKey of 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is SWKXLOBFJDWKGC-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H18FN5O/c1-20-8-11(16)13(9-20)19-15-18-12(7-14(22)21(15)2)10-3-5-17-6-4-10/h3-7,11,13H,8-9H2,1-2H3,(H,18,19)/t11-,13-/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 303.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 24797840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).