(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol

C11H17N3O2 — CID 164641529

IUPAC(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCCc1cc(N2CCOC[C@@H](O)C2)ncn1
InChIInChI=1S/C11H17N3O2/c1-2-9-5-11(13-8-12-9)14-3-4-16-7-10(15)6-14/h5,8,10,15H,2-4,6-7H2,1H3/t10-/m0/s1
InChIKeyDHOAMDGANTTWKI-JTQLQIEISA-N
MW223.28 g/mol
LogP0.24
Rot. Bonds2

About (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol

(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol (PubChem CID 164641529) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol
PubChem CID164641529
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol
SMILESCCc1cc(N2CCOC[C@@H](O)C2)ncn1
InChIInChI=1S/C11H17N3O2/c1-2-9-5-11(13-8-12-9)14-3-4-16-7-10(15)6-14/h5,8,10,15H,2-4,6-7H2,1H3/t10-/m0/s1
InChIKeyDHOAMDGANTTWKI-JTQLQIEISA-N
XLogP0.24
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol (CID 164641529) is (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol is CCc1cc(N2CCOC[C@@H](O)C2)ncn1.
What is the InChIKey of (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
The InChIKey is DHOAMDGANTTWKI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-9-5-11(13-8-12-9)14-3-4-16-7-10(15)6-14/h5,8,10,15H,2-4,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol?
(6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol has a molecular weight of 223.28 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(6-ethylpyrimidin-4-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 164641529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).