[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

C18H25N5O2 — CID 138000911

IUPAC[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1
InChIInChI=1S/C18H25N5O2/c1-6-18(25)9-22(10-18)16(24)14-8-23(21-15(14)11(2)3)17-19-12(4)7-13(5)20-17/h7-8,11,25H,6,9-10H2,1-5H3
InChIKeyBTNYAWDZKJASHC-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.00
Rot. Bonds4

About [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone

[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (PubChem CID 138000911) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
PubChem CID138000911
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
SMILESCCC1(O)CN(C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1
InChIInChI=1S/C18H25N5O2/c1-6-18(25)9-22(10-18)16(24)14-8-23(21-15(14)11(2)3)17-19-12(4)7-13(5)20-17/h7-8,11,25H,6,9-10H2,1-5H3
InChIKeyBTNYAWDZKJASHC-UHFFFAOYSA-N
XLogP2.00
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone (CID 138000911) is [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is CCC1(O)CN(C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1.
What is the InChIKey of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
The InChIKey is BTNYAWDZKJASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-6-18(25)9-22(10-18)16(24)14-8-23(21-15(14)11(2)3)17-19-12(4)7-13(5)20-17/h7-8,11,25H,6,9-10H2,1-5H3.
What are the key properties of [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone?
[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone has a molecular weight of 343.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 138000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).