N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide

C20H14ClFN4O3 — CID 46280000

IUPACN-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
SMILESO=C(CCn1cnc2onc(-c3ccccc3)c2c1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O3/c21-13-6-7-15(14(22)10-13)24-16(27)8-9-26-11-23-19-17(20(26)28)18(25-29-19)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,24,27)
InChIKeyHBTGREHGDQZEMI-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.87
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide

N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide (PubChem CID 46280000) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
PubChem CID46280000
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
SMILESO=C(CCn1cnc2onc(-c3ccccc3)c2c1=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O3/c21-13-6-7-15(14(22)10-13)24-16(27)8-9-26-11-23-19-17(20(26)28)18(25-29-19)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,24,27)
InChIKeyHBTGREHGDQZEMI-UHFFFAOYSA-N
XLogP3.87
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759173
N-(2-fluorophenyl)-3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46280042
N-(2-ethoxyphenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759165
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
CID 50759236
N-cyclopropyl-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759218
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
N-(5-chloro-2-methylphenyl)-2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 22581179
3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)propanamide
CID 46279980
3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-propan-2-ylpropanamide
CID 45106689
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
CID 50759175
3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92864334

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide (CID 46280000) is N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide is O=C(CCn1cnc2onc(-c3ccccc3)c2c1=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide?
The InChIKey is HBTGREHGDQZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c21-13-6-7-15(14(22)10-13)24-16(27)8-9-26-11-23-19-17(20(26)28)18(25-29-19)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide?
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide has a molecular weight of 412.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide is sourced from PubChem (CID 46280000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).