1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea

C22H20ClFN6O3 — CID 50750833

IUPAC1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea
SMILESCC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3ccccc3F)cc(=O)n21
InChIInChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-15(10-20(31)30(21)29)11-33-19-8-7-14(23)9-18(19)28-22(32)27-17-6-4-3-5-16(17)24/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32)
InChIKeyOJPFTGVUDNENRO-UHFFFAOYSA-N
MW470.89 g/mol
LogP4.49
Rot. Bonds6

About 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea

1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 50750833) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea
PubChem CID50750833
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea
SMILESCC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3ccccc3F)cc(=O)n21
InChIInChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-15(10-20(31)30(21)29)11-33-19-8-7-14(23)9-18(19)28-22(32)27-17-6-4-3-5-16(17)24/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32)
InChIKeyOJPFTGVUDNENRO-UHFFFAOYSA-N
XLogP4.49
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea (CID 50750833) is 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea is CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3ccccc3F)cc(=O)n21.
What is the InChIKey of 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is OJPFTGVUDNENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-15(10-20(31)30(21)29)11-33-19-8-7-14(23)9-18(19)28-22(32)27-17-6-4-3-5-16(17)24/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea?
1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 470.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 50750833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).