1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C23H24ClFN4O3 — CID 71727694

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCc1cn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H24ClFN4O3/c1-14-12-29(21(13-30)15-2-3-18(24)19(25)10-15)22(31)11-17(14)20-4-7-26-23(28-20)27-16-5-8-32-9-6-16/h2-4,7,10-12,16,21,30H,5-6,8-9,13H2,1H3,(H,26,27,28)/t21-/m1/s1
InChIKeyPRWOTQUYNWSNFC-OAQYLSRUSA-N
MW458.92 g/mol
LogP3.58
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727694) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID71727694
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCc1cn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H24ClFN4O3/c1-14-12-29(21(13-30)15-2-3-18(24)19(25)10-15)22(31)11-17(14)20-4-7-26-23(28-20)27-16-5-8-32-9-6-16/h2-4,7,10-12,16,21,30H,5-6,8-9,13H2,1H3,(H,26,27,28)/t21-/m1/s1
InChIKeyPRWOTQUYNWSNFC-OAQYLSRUSA-N
XLogP3.58
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 71727694) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is Cc1cn([C@H](CO)c2ccc(Cl)c(F)c2)c(=O)cc1-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is PRWOTQUYNWSNFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-14-12-29(21(13-30)15-2-3-18(24)19(25)10-15)22(31)11-17(14)20-4-7-26-23(28-20)27-16-5-8-32-9-6-16/h2-4,7,10-12,16,21,30H,5-6,8-9,13H2,1H3,(H,26,27,28)/t21-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 458.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).