1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

C22H21Cl2FN4O3 — CID 71727470

IUPAC1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN4O3/c23-15-7-14(8-16(24)10-15)20(11-30)29-5-2-13(9-21(29)31)18-1-4-26-22(27-18)28-19-3-6-32-12-17(19)25/h1-2,4-5,7-10,17,19-20,30H,3,6,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1
InChIKeyMCDGGZBNYUWAQU-MISYRCLQSA-N
MW479.34 g/mol
LogP3.73
Rot. Bonds6

About 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727470) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID71727470
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2FN4O3/c23-15-7-14(8-16(24)10-15)20(11-30)29-5-2-13(9-21(29)31)18-1-4-26-22(27-18)28-19-3-6-32-12-17(19)25/h1-2,4-5,7-10,17,19-20,30H,3,6,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1
InChIKeyMCDGGZBNYUWAQU-MISYRCLQSA-N
XLogP3.73
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one with MolForge

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Related Compounds

CID 60198532
CID 60198532
CID 71727133
CID 71727133
CID 71727256
CID 71727256
CID 71727368
CID 71727368
CID 71727944
CID 71727944
CID 71728185
CID 71728185
CID 78160623
CID 78160623
CID 78160675
CID 78160675
CID 78160782
CID 78160782
CID 78160979
CID 78160979
CID 78160981
CID 78160981
CID 78160984
CID 78160984

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 71727470) is 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is MCDGGZBNYUWAQU-MISYRCLQSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c23-15-7-14(8-16(24)10-15)20(11-30)29-5-2-13(9-21(29)31)18-1-4-26-22(27-18)28-19-3-6-32-12-17(19)25/h1-2,4-5,7-10,17,19-20,30H,3,6,11-12H2,(H,26,27,28)/t17-,19-,20-/m1/s1.
What are the key properties of 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 479.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).