3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol

C18H30N4O — CID 91773679

IUPAC3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCC(C)(CN1CCCCCC1)Nc1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C18H30N4O/c1-18(2,12-22-7-5-3-4-6-8-22)21-17-11-16(19-13-20-17)14-9-15(23)10-14/h11,13-15,23H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyAFNIJVSHFDWULM-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.78
Rot. Bonds5

About 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91773679) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91773679
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCC(C)(CN1CCCCCC1)Nc1cc(C2CC(O)C2)ncn1
InChIInChI=1S/C18H30N4O/c1-18(2,12-22-7-5-3-4-6-8-22)21-17-11-16(19-13-20-17)14-9-15(23)10-14/h11,13-15,23H,3-10,12H2,1-2H3,(H,19,20,21)
InChIKeyAFNIJVSHFDWULM-UHFFFAOYSA-N
XLogP2.78
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91773679) is 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol is CC(C)(CN1CCCCCC1)Nc1cc(C2CC(O)C2)ncn1.
What is the InChIKey of 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is AFNIJVSHFDWULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-18(2,12-22-7-5-3-4-6-8-22)21-17-11-16(19-13-20-17)14-9-15(23)10-14/h11,13-15,23H,3-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 318.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(azepan-1-yl)-2-methylpropan-2-yl]amino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91773679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).