4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine

C19H20N4O2 — CID 175487726

IUPAC4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine
SMILESc1cnn(-c2ccc(-c3nccc(CCC4OCCCO4)n3)cc2)c1
InChIInChI=1S/C19H20N4O2/c1-10-21-23(12-1)17-6-3-15(4-7-17)19-20-11-9-16(22-19)5-8-18-24-13-2-14-25-18/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2
InChIKeyXKCYMNCYAUYZDL-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine

4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine (PubChem CID 175487726) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine
PubChem CID175487726
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine
SMILESc1cnn(-c2ccc(-c3nccc(CCC4OCCCO4)n3)cc2)c1
InChIInChI=1S/C19H20N4O2/c1-10-21-23(12-1)17-6-3-15(4-7-17)19-20-11-9-16(22-19)5-8-18-24-13-2-14-25-18/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2
InChIKeyXKCYMNCYAUYZDL-UHFFFAOYSA-N
XLogP3.02
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine (CID 175487726) is 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine is c1cnn(-c2ccc(-c3nccc(CCC4OCCCO4)n3)cc2)c1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine?
The InChIKey is XKCYMNCYAUYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-10-21-23(12-1)17-6-3-15(4-7-17)19-20-11-9-16(22-19)5-8-18-24-13-2-14-25-18/h1,3-4,6-7,9-12,18H,2,5,8,13-14H2.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine?
4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine has a molecular weight of 336.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)ethyl]-2-(4-pyrazol-1-ylphenyl)pyrimidine is sourced from PubChem (CID 175487726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).