N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide

C22H19ClN4O3 — CID 46384169

IUPACN-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)cnc23)cc1
InChIInChI=1S/C22H19ClN4O3/c1-14-5-7-16(8-6-14)19-20-21(30-26-19)22(29)27(13-25-20)10-9-18(28)24-12-15-3-2-4-17(23)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,28)
InChIKeyFUTHDHUZVWUMGD-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.72
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide

N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (PubChem CID 46384169) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
PubChem CID46384169
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)cnc23)cc1
InChIInChI=1S/C22H19ClN4O3/c1-14-5-7-16(8-6-14)19-20-21(30-26-19)22(29)27(13-25-20)10-9-18(28)24-12-15-3-2-4-17(23)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,28)
InChIKeyFUTHDHUZVWUMGD-UHFFFAOYSA-N
XLogP3.72
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 50826975
N-[(4-methylphenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827110
3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 50827277
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 46384176
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50826993
N-(2-methoxy-5-methylphenyl)-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827167
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
CID 50827337
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide
CID 46384177
N-(6-methyl-1,3-benzothiazol-2-yl)-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 46384186
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]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26014591
3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (CID 46384169) is N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is Cc1ccc(-c2noc3c(=O)n(CCC(=O)NCc4cccc(Cl)c4)cnc23)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The InChIKey is FUTHDHUZVWUMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-14-5-7-16(8-6-14)19-20-21(30-26-19)22(29)27(13-25-20)10-9-18(28)24-12-15-3-2-4-17(23)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,24,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide has a molecular weight of 422.87 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 46384169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).