N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide

C22H18ClN3O4 — CID 50805952

IUPACN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-13-3-5-15(6-4-13)22(28)25-18-10-16(23)7-8-19(18)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyFQXTZRIKPBABIZ-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.39
Rot. Bonds5

About N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide

N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide (PubChem CID 50805952) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide
PubChem CID50805952
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC NameN-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1
InChIInChI=1S/C22H18ClN3O4/c1-13-3-5-15(6-4-13)22(28)25-18-10-16(23)7-8-19(18)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyFQXTZRIKPBABIZ-UHFFFAOYSA-N
XLogP4.39
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-ethoxybenzamide
CID 50805922
4-chloro-N-[4-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764140
3-chloro-4-fluoro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764238
4-methyl-N-[4-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50805891
2,4-dichloro-N-[5-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764214
4-chloro-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764424
4-tert-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50744265
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methoxy-3-[(4-methylbenzoyl)amino]benzoate
CID 50794028
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide
CID 50806051
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 50794050
3-chloro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50744308
3-bromo-N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764438

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]-4-methylbenzamide?
The IUPAC name of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide (CID 50805952) is N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide.
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]-4-methylbenzamide?
The canonical SMILES for N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1.
What is the InChIKey of N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide?
The InChIKey is FQXTZRIKPBABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-13-3-5-15(6-4-13)22(28)25-18-10-16(23)7-8-19(18)29-12-17-11-21(27)26-20(24-17)9-14(2)30-26/h3-11H,12H2,1-2H3,(H,25,28).
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]-4-methylbenzamide?
N-[5-chloro-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-4-methylbenzamide has a molecular weight of 423.86 g/mol, XLogP of 4.39, 5 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]-4-methylbenzamide is sourced from PubChem (CID 50805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).