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

C21H18ClN5O2 — CID 142421662

IUPAC3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc(C4CC(c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H18ClN5O2/c1-12-6-7-23-20-18(12)21(28)27(11-24-20)10-17-25-19(26-29-17)15-8-14(9-15)13-2-4-16(22)5-3-13/h2-7,11,14-15H,8-10H2,1H3
InChIKeyRQRSHGKVUVLTGC-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.85
Rot. Bonds4

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

3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 142421662) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
PubChem CID142421662
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccnc2ncn(Cc3nc(C4CC(c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H18ClN5O2/c1-12-6-7-23-20-18(12)21(28)27(11-24-20)10-17-25-19(26-29-17)15-8-14(9-15)13-2-4-16(22)5-3-13/h2-7,11,14-15H,8-10H2,1H3
InChIKeyRQRSHGKVUVLTGC-UHFFFAOYSA-N
XLogP3.85
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one (CID 142421662) is 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2ncn(Cc3nc(C4CC(c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RQRSHGKVUVLTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-12-6-7-23-20-18(12)21(28)27(11-24-20)10-17-25-19(26-29-17)15-8-14(9-15)13-2-4-16(22)5-3-13/h2-7,11,14-15H,8-10H2,1H3.
What are the key properties of 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one?
3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 407.86 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142421662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).