1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one

C21H22ClFN4O4 — CID 71727693

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESCOC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C21H22ClFN4O4/c1-31-12-15(10-28)25-21-24-6-4-18(26-21)13-5-7-27(20(30)9-13)19(11-29)14-2-3-16(22)17(23)8-14/h2-9,15,19,28-29H,10-12H2,1H3,(H,24,25,26)/t15-,19-/m1/s1
InChIKeyRTMAZSIJEAZCLA-DNVCBOLYSA-N
MW448.88 g/mol
LogP2.10
Rot. Bonds9

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727693) has the molecular formula C21H22ClFN4O4 and a molecular weight of 448.88 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID71727693
Molecular FormulaC21H22ClFN4O4
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESCOC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C21H22ClFN4O4/c1-31-12-15(10-28)25-21-24-6-4-18(26-21)13-5-7-27(20(30)9-13)19(11-29)14-2-3-16(22)17(23)8-14/h2-9,15,19,28-29H,10-12H2,1H3,(H,24,25,26)/t15-,19-/m1/s1
InChIKeyRTMAZSIJEAZCLA-DNVCBOLYSA-N
XLogP2.10
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 71727693) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is COC[C@@H](CO)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is RTMAZSIJEAZCLA-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4/c1-31-12-15(10-28)25-21-24-6-4-18(26-21)13-5-7-27(20(30)9-13)19(11-29)14-2-3-16(22)17(23)8-14/h2-9,15,19,28-29H,10-12H2,1H3,(H,24,25,26)/t15-,19-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 448.88 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2R)-1-hydroxy-3-methoxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).