1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

C17H26N4O2 — CID 126426815

IUPAC1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@@H]3CCOC3)cc(N3CCCCCC3)n2)C1
InChIInChI=1S/C17H26N4O2/c22-14-10-21(11-14)17-18-15(13-5-8-23-12-13)9-16(19-17)20-6-3-1-2-4-7-20/h9,13-14,22H,1-8,10-12H2/t13-/m1/s1
InChIKeyOGDUIVGXRXMPBN-CYBMUJFWSA-N
MW318.42 g/mol
LogP1.54
Rot. Bonds3

About 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126426815) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126426815
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@@H]3CCOC3)cc(N3CCCCCC3)n2)C1
InChIInChI=1S/C17H26N4O2/c22-14-10-21(11-14)17-18-15(13-5-8-23-12-13)9-16(19-17)20-6-3-1-2-4-7-20/h9,13-14,22H,1-8,10-12H2/t13-/m1/s1
InChIKeyOGDUIVGXRXMPBN-CYBMUJFWSA-N
XLogP1.54
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 126435358
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 125166181
4-(azocan-1-yl)-6-(oxolan-3-yl)pyrimidin-2-amine
CID 119059512
1-[4-[(3R)-oxolan-3-yl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]azetidin-3-ol
CID 125157984
1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol
CID 126438720
2-[[4-[(3R)-oxolan-3-yl]-6-piperidin-1-ylpyrimidin-2-yl]amino]ethanol
CID 126431392
1-[4-(oxolan-3-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]azetidin-3-ol
CID 119074070
1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-ol
CID 126848783
1-[4-[(4-methoxyphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119059527
1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126424935
1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119071695
1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
CID 126440152

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 126426815) is 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc([C@@H]3CCOC3)cc(N3CCCCCC3)n2)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is OGDUIVGXRXMPBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-14-10-21(11-14)17-18-15(13-5-8-23-12-13)9-16(19-17)20-6-3-1-2-4-7-20/h9,13-14,22H,1-8,10-12H2/t13-/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 318.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126426815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).