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

C21H16BrFN4O3 — CID 46279875

IUPACN-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESO=C(CCn1cnc2onc(-c3cccc(F)c3)c2c1=O)NCc1ccccc1Br
InChIInChI=1S/C21H16BrFN4O3/c22-16-7-2-1-4-14(16)11-24-17(28)8-9-27-12-25-20-18(21(27)29)19(26-30-20)13-5-3-6-15(23)10-13/h1-7,10,12H,8-9,11H2,(H,24,28)
InChIKeyARJRYNAOPFWDNP-UHFFFAOYSA-N
MW471.29 g/mol
LogP3.66
Rot. Bonds6

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

N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 46279875) has the molecular formula C21H16BrFN4O3 and a molecular weight of 471.29 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID46279875
Molecular FormulaC21H16BrFN4O3
Molecular Weight471.29 g/mol
Exact Mass470.04
IUPAC NameN-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESO=C(CCn1cnc2onc(-c3cccc(F)c3)c2c1=O)NCc1ccccc1Br
InChIInChI=1S/C21H16BrFN4O3/c22-16-7-2-1-4-14(16)11-24-17(28)8-9-27-12-25-20-18(21(27)29)19(26-30-20)13-5-3-6-15(23)10-13/h1-7,10,12H,8-9,11H2,(H,24,28)
InChIKeyARJRYNAOPFWDNP-UHFFFAOYSA-N
XLogP3.66
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
N-[(3-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358114
N-[(2-methoxyphenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279913
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759173
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46358104
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 50759170
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 46358131
N-(2-fluorophenyl)-3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46280042
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46280000
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
CID 50759175
N-cyclopropyl-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759218
3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-propan-2-ylpropanamide
CID 45106689

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 46279875) is N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide is O=C(CCn1cnc2onc(-c3cccc(F)c3)c2c1=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is ARJRYNAOPFWDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O3/c22-16-7-2-1-4-14(16)11-24-17(28)8-9-27-12-25-20-18(21(27)29)19(26-30-20)13-5-3-6-15(23)10-13/h1-7,10,12H,8-9,11H2,(H,24,28).
What are the key properties of N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 471.29 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 46279875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).