4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

C17H24N6O — CID 72912800

IUPAC4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESNc1nc2c(c(N3CCCOC(Cn4cccn4)C3)n1)CCCC2
InChIInChI=1S/C17H24N6O/c18-17-20-15-6-2-1-5-14(15)16(21-17)22-8-4-10-24-13(11-22)12-23-9-3-7-19-23/h3,7,9,13H,1-2,4-6,8,10-12H2,(H2,18,20,21)
InChIKeyFVOHGRROXUNHDZ-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.43
Rot. Bonds3

About 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 72912800) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Name4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID72912800
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESNc1nc2c(c(N3CCCOC(Cn4cccn4)C3)n1)CCCC2
InChIInChI=1S/C17H24N6O/c18-17-20-15-6-2-1-5-14(15)16(21-17)22-8-4-10-24-13(11-22)12-23-9-3-7-19-23/h3,7,9,13H,1-2,4-6,8,10-12H2,(H2,18,20,21)
InChIKeyFVOHGRROXUNHDZ-UHFFFAOYSA-N
XLogP1.43
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (CID 72912800) is 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is Nc1nc2c(c(N3CCCOC(Cn4cccn4)C3)n1)CCCC2.
What is the InChIKey of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is FVOHGRROXUNHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c18-17-20-15-6-2-1-5-14(15)16(21-17)22-8-4-10-24-13(11-22)12-23-9-3-7-19-23/h3,7,9,13H,1-2,4-6,8,10-12H2,(H2,18,20,21).
What are the key properties of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 328.42 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 72912800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).