N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide

C23H20ClN3O4 — CID 50805954

IUPACN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)CCc3ccccc3)cc(=O)n2o1
InChIInChI=1S/C23H20ClN3O4/c1-15-11-21-25-18(13-23(29)27(21)31-15)14-30-20-9-8-17(24)12-19(20)26-22(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,28)
InChIKeyPKOYMBUEHJVIOB-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.40
Rot. Bonds7

About N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide

N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide (PubChem CID 50805954) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide
PubChem CID50805954
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide
SMILESCc1cc2nc(COc3ccc(Cl)cc3NC(=O)CCc3ccccc3)cc(=O)n2o1
InChIInChI=1S/C23H20ClN3O4/c1-15-11-21-25-18(13-23(29)27(21)31-15)14-30-20-9-8-17(24)12-19(20)26-22(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,28)
InChIKeyPKOYMBUEHJVIOB-UHFFFAOYSA-N
XLogP4.40
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide (CID 50805954) is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide is Cc1cc2nc(COc3ccc(Cl)cc3NC(=O)CCc3ccccc3)cc(=O)n2o1.
What is the InChIKey of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide?
The InChIKey is PKOYMBUEHJVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-15-11-21-25-18(13-23(29)27(21)31-15)14-30-20-9-8-17(24)12-19(20)26-22(28)10-7-16-5-3-2-4-6-16/h2-6,8-9,11-13H,7,10,14H2,1H3,(H,26,28).
What are the key properties of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide?
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide has a molecular weight of 437.88 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 50805954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).