3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione

C20H16ClN5O4 — CID 155883555

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2=N1
InChIInChI=1S/C20H16ClN5O4/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)18-24-17(30-25-18)8-26-10-22-19-14(20(26)28)5-6-16(27)23-19/h1-6,10,12,14-15H,7-9H2/t12-,14?,15+/m0/s1
InChIKeyJNLQRADJQOQHMA-XSDATEAUSA-N
MW425.83 g/mol
LogP2.45
Rot. Bonds4

About 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 155883555) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID155883555
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2=N1
InChIInChI=1S/C20H16ClN5O4/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)18-24-17(30-25-18)8-26-10-22-19-14(20(26)28)5-6-16(27)23-19/h1-6,10,12,14-15H,7-9H2/t12-,14?,15+/m0/s1
InChIKeyJNLQRADJQOQHMA-XSDATEAUSA-N
XLogP2.45
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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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]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione (CID 155883555) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione is O=C1C=CC2C(=O)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C=NC2=N1.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JNLQRADJQOQHMA-XSDATEAUSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c21-13-3-1-11(2-4-13)15-7-12(9-29-15)18-24-17(30-25-18)8-26-10-22-19-14(20(26)28)5-6-16(27)23-19/h1-6,10,12,14-15H,7-9H2/t12-,14?,15+/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]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 425.83 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4aH-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 155883555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).