4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine

C21H27N5 — CID 167203174

IUPAC4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine
SMILESCC(CCC(CC(C)c1ccccn1)c1ccncn1)c1cnn(C)c1
InChIInChI=1S/C21H27N5/c1-16(19-13-25-26(3)14-19)7-8-18(21-9-11-22-15-24-21)12-17(2)20-6-4-5-10-23-20/h4-6,9-11,13-18H,7-8,12H2,1-3H3
InChIKeyFFUGGRGVUBBNKT-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.47
Rot. Bonds8

About 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine

4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine (PubChem CID 167203174) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine
PubChem CID167203174
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine
SMILESCC(CCC(CC(C)c1ccccn1)c1ccncn1)c1cnn(C)c1
InChIInChI=1S/C21H27N5/c1-16(19-13-25-26(3)14-19)7-8-18(21-9-11-22-15-24-21)12-17(2)20-6-4-5-10-23-20/h4-6,9-11,13-18H,7-8,12H2,1-3H3
InChIKeyFFUGGRGVUBBNKT-UHFFFAOYSA-N
XLogP4.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine?
The IUPAC name of 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine (CID 167203174) is 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine.
What is the SMILES notation for 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine?
The canonical SMILES for 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine is CC(CCC(CC(C)c1ccccn1)c1ccncn1)c1cnn(C)c1.
What is the InChIKey of 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine?
The InChIKey is FFUGGRGVUBBNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-16(19-13-25-26(3)14-19)7-8-18(21-9-11-22-15-24-21)12-17(2)20-6-4-5-10-23-20/h4-6,9-11,13-18H,7-8,12H2,1-3H3.
What are the key properties of 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine?
4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine has a molecular weight of 349.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-methylpyrazol-4-yl)-2-pyridin-2-yloctan-4-yl]pyrimidine is sourced from PubChem (CID 167203174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).