1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol

C14H23N3O2 — CID 56891460

IUPAC1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
SMILESCCc1nc(N2CCCC(O)(CO)CC2)ncc1C
InChIInChI=1S/C14H23N3O2/c1-3-12-11(2)9-15-13(16-12)17-7-4-5-14(19,10-18)6-8-17/h9,18-19H,3-8,10H2,1-2H3
InChIKeyIHCMNBRLOLBTGI-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.06
Rot. Bonds3

About 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol

1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol (PubChem CID 56891460) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
PubChem CID56891460
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
SMILESCCc1nc(N2CCCC(O)(CO)CC2)ncc1C
InChIInChI=1S/C14H23N3O2/c1-3-12-11(2)9-15-13(16-12)17-7-4-5-14(19,10-18)6-8-17/h9,18-19H,3-8,10H2,1-2H3
InChIKeyIHCMNBRLOLBTGI-UHFFFAOYSA-N
XLogP1.06
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol (CID 56891460) is 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol is CCc1nc(N2CCCC(O)(CO)CC2)ncc1C.
What is the InChIKey of 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is IHCMNBRLOLBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-12-11(2)9-15-13(16-12)17-7-4-5-14(19,10-18)6-8-17/h9,18-19H,3-8,10H2,1-2H3.
What are the key properties of 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol?
1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 265.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 56891460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).