1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane

C17H24N6O — CID 84587126

IUPAC1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCC(C)COc1cncc(N2CCCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H24N6O/c1-14(2)13-24-16-12-18-11-15(21-16)22-7-4-8-23(10-9-22)17-19-5-3-6-20-17/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3
InChIKeyZVONJPKXXYREFE-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.02
Rot. Bonds5

About 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane

1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 84587126) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID84587126
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCC(C)COc1cncc(N2CCCN(c3ncccn3)CC2)n1
InChIInChI=1S/C17H24N6O/c1-14(2)13-24-16-12-18-11-15(21-16)22-7-4-8-23(10-9-22)17-19-5-3-6-20-17/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3
InChIKeyZVONJPKXXYREFE-UHFFFAOYSA-N
XLogP2.02
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane (CID 84587126) is 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane is CC(C)COc1cncc(N2CCCN(c3ncccn3)CC2)n1.
What is the InChIKey of 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is ZVONJPKXXYREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-14(2)13-24-16-12-18-11-15(21-16)22-7-4-8-23(10-9-22)17-19-5-3-6-20-17/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3.
What are the key properties of 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 328.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropoxy)pyrazin-2-yl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 84587126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).