(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol

C14H23N3O2 — CID 164631175

IUPAC(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol
SMILESCOc1ncc(CN2CC[C@H](O)CC(C)(C)C2)cn1
InChIInChI=1S/C14H23N3O2/c1-14(2)6-12(18)4-5-17(10-14)9-11-7-15-13(19-3)16-8-11/h7-8,12,18H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXOXYGXOZQHPUOC-LBPRGKRZSA-N
MW265.36 g/mol
LogP1.47
Rot. Bonds3

About (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol

(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol (PubChem CID 164631175) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol
PubChem CID164631175
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol
SMILESCOc1ncc(CN2CC[C@H](O)CC(C)(C)C2)cn1
InChIInChI=1S/C14H23N3O2/c1-14(2)6-12(18)4-5-17(10-14)9-11-7-15-13(19-3)16-8-11/h7-8,12,18H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXOXYGXOZQHPUOC-LBPRGKRZSA-N
XLogP1.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 72900865
[3-(3-Methoxypropyl)-1-(5-pyrimidinylmethyl)-3-piperidinyl]methanol
CID 72927990
1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}-4-(hydroxymethyl)azepan-4-OL
CID 77089059
[1-({Methyl[(2-methylpyrimidin-5-yl)methyl]amino}methyl)cyclobutyl]methanol formate
CID 131933778
(4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]azepan-4-ol
CID 164630413
(4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
CID 164633400
(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
CID 164640981
1-[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
CID 151891097
1-(5-Fluoropyrimidin-2-yl)-4-methylazepan-4-ol
CID 107407575
1-[4-(2,2-Difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
CID 132317116
1-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]azepan-4-ol
CID 132425939
rel-(3S,4R)-1-(5-fluoro-2-pyrimidinyl)-4-(hydroxymethyl)-4-propyl-3-piperidinol
CID 134700443

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol?
The IUPAC name of (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol (CID 164631175) is (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol is COc1ncc(CN2CC[C@H](O)CC(C)(C)C2)cn1.
What is the InChIKey of (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol?
The InChIKey is XOXYGXOZQHPUOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2)6-12(18)4-5-17(10-14)9-11-7-15-13(19-3)16-8-11/h7-8,12,18H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol?
(4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol has a molecular weight of 265.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2-methoxypyrimidin-5-yl)methyl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 164631175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).