4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C15H19N5O3 — CID 162790975

IUPAC4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NCc3cncnc3)C2O)c1
InChIInChI=1S/C15H19N5O3/c1-9-2-19-20(6-9)13-14(21)12(11-7-22-15(13)23-11)18-5-10-3-16-8-17-4-10/h2-4,6,8,11-15,18,21H,5,7H2,1H3
InChIKeyZFNYTQCIWXVZIA-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.20
Rot. Bonds4

About 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 162790975) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID162790975
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1cnn(C2C3OCC(O3)C(NCc3cncnc3)C2O)c1
InChIInChI=1S/C15H19N5O3/c1-9-2-19-20(6-9)13-14(21)12(11-7-22-15(13)23-11)18-5-10-3-16-8-17-4-10/h2-4,6,8,11-15,18,21H,5,7H2,1H3
InChIKeyZFNYTQCIWXVZIA-UHFFFAOYSA-N
XLogP-0.20
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 162790975) is 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1cnn(C2C3OCC(O3)C(NCc3cncnc3)C2O)c1.
What is the InChIKey of 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZFNYTQCIWXVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-9-2-19-20(6-9)13-14(21)12(11-7-22-15(13)23-11)18-5-10-3-16-8-17-4-10/h2-4,6,8,11-15,18,21H,5,7H2,1H3.
What are the key properties of 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 317.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 162790975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).