2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C23H20ClFN6O4 — CID 166100096

IUPAC2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1cnc(C(c2cc(F)ccc2Cl)C(C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
InChIInChI=1S/C23H20ClFN6O4/c1-11-7-27-17(9-26-11)18(15-6-13(25)4-5-16(15)24)12(2)21-30-19(20(32)23(34)31(21)3)22(33)29-14-8-28-35-10-14/h4-10,12,18,32H,1-3H3,(H,29,33)
InChIKeyLTDAHVAEFWYERX-UHFFFAOYSA-N
MW498.90 g/mol
LogP3.55
Rot. Bonds6

About 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100096) has the molecular formula C23H20ClFN6O4 and a molecular weight of 498.90 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID166100096
Molecular FormulaC23H20ClFN6O4
Molecular Weight498.90 g/mol
Exact Mass498.12
IUPAC Name2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1cnc(C(c2cc(F)ccc2Cl)C(C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
InChIInChI=1S/C23H20ClFN6O4/c1-11-7-27-17(9-26-11)18(15-6-13(25)4-5-16(15)24)12(2)21-30-19(20(32)23(34)31(21)3)22(33)29-14-8-28-35-10-14/h4-10,12,18,32H,1-3H3,(H,29,33)
InChIKeyLTDAHVAEFWYERX-UHFFFAOYSA-N
XLogP3.55
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100096) is 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is Cc1cnc(C(c2cc(F)ccc2Cl)C(C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1.
What is the InChIKey of 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is LTDAHVAEFWYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O4/c1-11-7-27-17(9-26-11)18(15-6-13(25)4-5-16(15)24)12(2)21-30-19(20(32)23(34)31(21)3)22(33)29-14-8-28-35-10-14/h4-10,12,18,32H,1-3H3,(H,29,33).
What are the key properties of 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 498.90 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).