3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione

C21H18ClN5O4 — CID 139486445

About 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione (PubChem CID 139486445) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione
• PubChem CID: 139486445
• Molecular Formula: C21H18ClN5O4
• Molecular Weight: 439.86 g/mol
• Exact Mass: 439.10
• IUPAC Name: 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione
• SMILES: Cn1c(=O)ccc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
• InChI: InChI=1S/C21H18ClN5O4/c1-26-18(28)7-6-15-19(26)21(29)27(11-23-15)9-17-24-20(25-31-17)13-8-16(30-10-13)12-2-4-14(22)5-3-12/h2-7,11,13,16H,8-10H2,1H3/t13-,16+/m0/s1
• InChIKey: DIAYDLRDYDEHDA-XJKSGUPXSA-N
• XLogP: 2.43
• TPSA: 105.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.86
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione?

The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione (CID 139486445) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione.

What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione?

The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione is Cn1c(=O)ccc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.

What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione?

The InChIKey is DIAYDLRDYDEHDA-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-26-18(28)7-6-15-19(26)21(29)27(11-23-15)9-17-24-20(25-31-17)13-8-16(30-10-13)12-2-4-14(22)5-3-12/h2-7,11,13,16H,8-10H2,1H3/t13-,16+/m0/s1.

What are the key properties of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione?

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione has a molecular weight of 439.86 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,2-d]pyrimidine-4,6-dione is sourced from PubChem (CID 139486445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).