1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one

C22H23FN6O2 — CID 163543391

IUPAC1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one
SMILESCc1ccc([C@@H](CO)n2ccc(C3=CCN=C(Nc4ccnn4C)N3)cc2=O)cc1F
InChIInChI=1S/C22H23FN6O2/c1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2/h3-7,9-12,19,30H,8,13H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyFCZRFDJXOGVFOH-LJQANCHMSA-N
MW422.46 g/mol
LogP2.02
Rot. Bonds5

About 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one

1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one (PubChem CID 163543391) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one
PubChem CID163543391
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one
SMILESCc1ccc([C@@H](CO)n2ccc(C3=CCN=C(Nc4ccnn4C)N3)cc2=O)cc1F
InChIInChI=1S/C22H23FN6O2/c1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2/h3-7,9-12,19,30H,8,13H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyFCZRFDJXOGVFOH-LJQANCHMSA-N
XLogP2.02
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one (CID 163543391) is 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one is Cc1ccc([C@@H](CO)n2ccc(C3=CCN=C(Nc4ccnn4C)N3)cc2=O)cc1F.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one?
The InChIKey is FCZRFDJXOGVFOH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-14-3-4-16(11-17(14)23)19(13-30)29-10-7-15(12-21(29)31)18-5-8-24-22(26-18)27-20-6-9-25-28(20)2/h3-7,9-12,19,30H,8,13H2,1-2H3,(H2,24,26,27)/t19-/m1/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one?
1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one has a molecular weight of 422.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]-1,4-dihydropyrimidin-6-yl]pyridin-2-one is sourced from PubChem (CID 163543391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).