3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one

C21H18ClN5O3 — CID 139486562

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H18ClN5O3/c1-12-7-23-8-16-19(12)21(28)27(11-24-16)9-18-25-20(26-30-18)14-6-17(29-10-14)13-2-4-15(22)5-3-13/h2-5,7-8,11,14,17H,6,9-10H2,1H3/t14-,17+/m0/s1
InChIKeySUKMMEQGLYCHDO-WMLDXEAASA-N
MW423.86 g/mol
LogP3.43
Rot. Bonds4

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

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 139486562) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 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[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID139486562
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCc1cncc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H18ClN5O3/c1-12-7-23-8-16-19(12)21(28)27(11-24-16)9-18-25-20(26-30-18)14-6-17(29-10-14)13-2-4-15(22)5-3-13/h2-5,7-8,11,14,17H,6,9-10H2,1H3/t14-,17+/m0/s1
InChIKeySUKMMEQGLYCHDO-WMLDXEAASA-N
XLogP3.43
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one 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]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one (CID 139486562) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one.
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[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one is Cc1cncc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SUKMMEQGLYCHDO-WMLDXEAASA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-12-7-23-8-16-19(12)21(28)27(11-24-16)9-18-25-20(26-30-18)14-6-17(29-10-14)13-2-4-15(22)5-3-13/h2-5,7-8,11,14,17H,6,9-10H2,1H3/t14-,17+/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[3,4-d]pyrimidin-4-one?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 423.86 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139486562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).