4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

C19H30N4O2 — CID 70726777

IUPAC4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESCc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3
InChIKeyBKMAJARIUKJRBJ-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.72
Rot. Bonds4

About 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (PubChem CID 70726777) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
PubChem CID70726777
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
SMILESCc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1
InChIInChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3
InChIKeyBKMAJARIUKJRBJ-UHFFFAOYSA-N
XLogP1.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol (CID 70726777) is 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is Cc1cc(C2CCC2)nc(N2CCOCC(O)(CN3CCCC3)C2)n1.
What is the InChIKey of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
The InChIKey is BKMAJARIUKJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-11-17(16-5-4-6-16)21-18(20-15)23-9-10-25-14-19(24,13-23)12-22-7-2-3-8-22/h11,16,24H,2-10,12-14H2,1H3.
What are the key properties of 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol?
4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol has a molecular weight of 346.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70726777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).