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

C22H20ClFN6O3 — CID 50750813

IUPAC1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(3-fluorophenyl)urea
SMILESCC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3cccc(F)c3)cc(=O)n21
InChIInChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-17(10-20(31)30(21)29)11-33-19-7-6-14(23)8-18(19)28-22(32)27-16-5-3-4-15(24)9-16/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32)
InChIKeyKKOIQQQWSPCORL-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-(3-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-(3-fluorophenyl)urea (PubChem CID 50750813) 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-(3-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-(3-fluorophenyl)urea
PubChem CID50750813
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-(3-fluorophenyl)urea
SMILESCC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3cccc(F)c3)cc(=O)n21
InChIInChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-17(10-20(31)30(21)29)11-33-19-7-6-14(23)8-18(19)28-22(32)27-16-5-3-4-15(24)9-16/h3-10,12-13H,11H2,1-2H3,(H2,27,28,32)
InChIKeyKKOIQQQWSPCORL-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

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

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
CID 135401683
N-(3-chloro-4-fluorophenyl)-N'-{2-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl}urea
CID 16030441
N-(3-chlorophenyl)-N'-{2-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl}urea
CID 16030502
N-(5-chloro-2-methoxyphenyl)-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1(6H)-yl]acetamide
CID 91903952
2-[(5-chloro-2-methoxyphenyl)amino]-6-methyl-4(3H)-pyrimidinone
CID 135459604
N-(5-chloro-2-methoxyphenyl)-2-(8-(4-fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)acetamide
CID 16898187
1-(5-Chloro-2-methoxyphenyl)-3-(2-(4-fluorophenoxy)ethyl)urea
CID 44054614
2-(5-chloro-2-methoxyanilino)-6-propylpyrimidin-4(3H)-one
CID 135546693
1-(5-Chloro-2-methoxyphenyl)-3-(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)guanidine
CID 135401678
N-(5-chloro-2-methoxyphenyl)-N'-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)guanidine
CID 135448010
N-(5-chloro-2-methoxyphenyl)-2-[4-(methoxymethyl)-2-(morpholin-4-yl)-6-oxopyrimidin-1(6H)-yl]acetamide
CID 50926679
2-(5-anilino-7-methyl-3-oxo[1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53201229

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-(3-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-(3-fluorophenyl)urea (CID 50750813) is 1-[5-chloro-2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]phenyl]-3-(3-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-(3-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-(3-fluorophenyl)urea is CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3cccc(F)c3)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-(3-fluorophenyl)urea?
The InChIKey is KKOIQQQWSPCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-13(2)29-12-25-21-26-17(10-20(31)30(21)29)11-33-19-7-6-14(23)8-18(19)28-22(32)27-16-5-3-4-15(24)9-16/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-(3-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-(3-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-(3-fluorophenyl)urea is sourced from PubChem (CID 50750813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).