1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol

C14H24N4O2 — CID 77089059

IUPAC1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCN(C)c1ncc(CN2CCCC(O)(CO)CC2)cn1
InChIInChI=1S/C14H24N4O2/c1-17(2)13-15-8-12(9-16-13)10-18-6-3-4-14(20,11-19)5-7-18/h8-9,19-20H,3-7,10-11H2,1-2H3
InChIKeyOPGGIIJQUABMFF-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.25
Rot. Bonds4

About 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol

1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol (PubChem CID 77089059) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
PubChem CID77089059
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCN(C)c1ncc(CN2CCCC(O)(CO)CC2)cn1
InChIInChI=1S/C14H24N4O2/c1-17(2)13-15-8-12(9-16-13)10-18-6-3-4-14(20,11-19)5-7-18/h8-9,19-20H,3-7,10-11H2,1-2H3
InChIKeyOPGGIIJQUABMFF-UHFFFAOYSA-N
XLogP0.25
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol (CID 77089059) is 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol is CN(C)c1ncc(CN2CCCC(O)(CO)CC2)cn1.
What is the InChIKey of 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is OPGGIIJQUABMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-17(2)13-15-8-12(9-16-13)10-18-6-3-4-14(20,11-19)5-7-18/h8-9,19-20H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol?
1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 280.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 77089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).