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

C20H20ClFN4O3 — CID 84973102

IUPAC1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESC[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1
InChIInChI=1S/C20H20ClFN4O3/c1-12(10-27)24-20-23-6-4-17(25-20)13-5-7-26(19(29)9-13)18(11-28)14-2-3-16(22)15(21)8-14/h2-9,12,18,27-28H,10-11H2,1H3,(H,23,24,25)/t12-,18?/m0/s1
InChIKeyFWILVYHQSVJGFL-RSXQAXDFSA-N
MW418.86 g/mol
LogP2.47
Rot. Bonds7

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

1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973102) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID84973102
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESC[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1
InChIInChI=1S/C20H20ClFN4O3/c1-12(10-27)24-20-23-6-4-17(25-20)13-5-7-26(19(29)9-13)18(11-28)14-2-3-16(22)15(21)8-14/h2-9,12,18,27-28H,10-11H2,1H3,(H,23,24,25)/t12-,18?/m0/s1
InChIKeyFWILVYHQSVJGFL-RSXQAXDFSA-N
XLogP2.47
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 84973102) is 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is FWILVYHQSVJGFL-RSXQAXDFSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-12(10-27)24-20-23-6-4-17(25-20)13-5-7-26(19(29)9-13)18(11-28)14-2-3-16(22)15(21)8-14/h2-9,12,18,27-28H,10-11H2,1H3,(H,23,24,25)/t12-,18?/m0/s1.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 418.86 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).