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

C23H22N4O3 — CID 50826975

IUPACN-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(C)cc4)noc3c2=O)cc1
InChIInChI=1S/C23H22N4O3/c1-15-3-7-17(8-4-15)13-24-19(28)11-12-27-14-25-21-20(26-30-22(21)23(27)29)18-9-5-16(2)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeyGNONDXAWSZYEAW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.37
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (PubChem CID 50826975) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
PubChem CID50826975
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(C)cc4)noc3c2=O)cc1
InChIInChI=1S/C23H22N4O3/c1-15-3-7-17(8-4-15)13-24-19(28)11-12-27-14-25-21-20(26-30-22(21)23(27)29)18-9-5-16(2)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeyGNONDXAWSZYEAW-UHFFFAOYSA-N
XLogP3.37
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 46384169
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
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
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
CID 50827325
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
CID 50827337
N-(2-methoxy-5-methylphenyl)-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827167
3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide (CID 50826975) is N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is Cc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(C)cc4)noc3c2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
The InChIKey is GNONDXAWSZYEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-3-7-17(8-4-15)13-24-19(28)11-12-27-14-25-21-20(26-30-22(21)23(27)29)18-9-5-16(2)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,24,28).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide?
N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide has a molecular weight of 402.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 50826975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).