6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one

C13H17ClN4O2 — CID 114584893

IUPAC6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
SMILESCC(C)c1noc(Cn2c(C(C)C)nc(Cl)cc2=O)n1
InChIInChI=1S/C13H17ClN4O2/c1-7(2)12-16-10(20-17-12)6-18-11(19)5-9(14)15-13(18)8(3)4/h5,7-8H,6H2,1-4H3
InChIKeyNRUTWZFRBJKISW-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.57
Rot. Bonds4

About 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one

6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one (PubChem CID 114584893) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
PubChem CID114584893
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
SMILESCC(C)c1noc(Cn2c(C(C)C)nc(Cl)cc2=O)n1
InChIInChI=1S/C13H17ClN4O2/c1-7(2)12-16-10(20-17-12)6-18-11(19)5-9(14)15-13(18)8(3)4/h5,7-8H,6H2,1-4H3
InChIKeyNRUTWZFRBJKISW-UHFFFAOYSA-N
XLogP2.57
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one (CID 114584893) is 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one is CC(C)c1noc(Cn2c(C(C)C)nc(Cl)cc2=O)n1.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one?
The InChIKey is NRUTWZFRBJKISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7(2)12-16-10(20-17-12)6-18-11(19)5-9(14)15-13(18)8(3)4/h5,7-8H,6H2,1-4H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one has a molecular weight of 296.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).