3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide

C23H22N4O3 — CID 92864334

IUPAC3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1ccc(-c2noc3ncn(CCC(=O)N[C@H](C)c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C23H22N4O3/c1-15-8-10-18(11-9-15)21-20-22(30-26-21)24-14-27(23(20)29)13-12-19(28)25-16(2)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyADJJBNWNOITEJC-MRXNPFEDSA-N
MW402.45 g/mol
LogP3.63
Rot. Bonds6

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

3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 92864334) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID92864334
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1ccc(-c2noc3ncn(CCC(=O)N[C@H](C)c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C23H22N4O3/c1-15-8-10-18(11-9-15)21-20-22(30-26-21)24-14-27(23(20)29)13-12-19(28)25-16(2)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyADJJBNWNOITEJC-MRXNPFEDSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199
3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-propan-2-ylpropanamide
CID 45106689
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
N-[(2-methoxyphenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279913
N-cyclopropyl-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759218
N-(3-ethylphenyl)-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279916
N-(2-ethoxyphenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759165
N-(2-fluorophenyl)-3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46280042
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46280000
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759173

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide (CID 92864334) is 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide is Cc1ccc(-c2noc3ncn(CCC(=O)N[C@H](C)c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is ADJJBNWNOITEJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-8-10-18(11-9-15)21-20-22(30-26-21)24-14-27(23(20)29)13-12-19(28)25-16(2)17-6-4-3-5-7-17/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m1/s1.
What are the key properties of 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide?
3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 402.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 92864334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).