5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one

C13H18N4O2 — CID 136877721

IUPAC5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)C)c2)[nH]c(=O)c1CCO
InChIInChI=1S/C13H18N4O2/c1-8(2)17-7-10(6-14-17)12-15-9(3)11(4-5-18)13(19)16-12/h6-8,18H,4-5H2,1-3H3,(H,15,16,19)
InChIKeyGTKDAVUCTIFVRG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.06
Rot. Bonds4

About 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one

5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 136877721) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
PubChem CID136877721
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)C)c2)[nH]c(=O)c1CCO
InChIInChI=1S/C13H18N4O2/c1-8(2)17-7-10(6-14-17)12-15-9(3)11(4-5-18)13(19)16-12/h6-8,18H,4-5H2,1-3H3,(H,15,16,19)
InChIKeyGTKDAVUCTIFVRG-UHFFFAOYSA-N
XLogP1.06
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one (CID 136877721) is 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)C)c2)[nH]c(=O)c1CCO.
What is the InChIKey of 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is GTKDAVUCTIFVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)17-7-10(6-14-17)12-15-9(3)11(4-5-18)13(19)16-12/h6-8,18H,4-5H2,1-3H3,(H,15,16,19).
What are the key properties of 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one?
5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 262.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethyl)-4-methyl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136877721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).