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

C22H21Cl2FN4O3 — CID 175045257

IUPAC1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1C(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-MVGXFMOLSA-N
MW479.34 g/mol
LogP3.73
Rot. Bonds6

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

1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 175045257) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID175045257
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1C(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-MVGXFMOLSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 175045257) is 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is MCDGGZBNYUWAQU-MVGXFMOLSA-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-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-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-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 175045257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).