(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

C16H28N4O2 — CID 72900865

IUPAC(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2cnc(N(C)C)nc2)CC1(C)C
InChIInChI=1S/C16H28N4O2/c1-15(2)11-20(7-6-16(15,21)12-22-5)10-13-8-17-14(18-9-13)19(3)4/h8-9,21H,6-7,10-12H2,1-5H3/t16-/m1/s1
InChIKeyISWQGBZEEJUZJX-MRXNPFEDSA-N
MW308.43 g/mol
LogP1.15
Rot. Bonds5

About (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (PubChem CID 72900865) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
PubChem CID72900865
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2cnc(N(C)C)nc2)CC1(C)C
InChIInChI=1S/C16H28N4O2/c1-15(2)11-20(7-6-16(15,21)12-22-5)10-13-8-17-14(18-9-13)19(3)4/h8-9,21H,6-7,10-12H2,1-5H3/t16-/m1/s1
InChIKeyISWQGBZEEJUZJX-MRXNPFEDSA-N
XLogP1.15
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (CID 72900865) is (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is COC[C@]1(O)CCN(Cc2cnc(N(C)C)nc2)CC1(C)C.
What is the InChIKey of (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The InChIKey is ISWQGBZEEJUZJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-15(2)11-20(7-6-16(15,21)12-22-5)10-13-8-17-14(18-9-13)19(3)4/h8-9,21H,6-7,10-12H2,1-5H3/t16-/m1/s1.
What are the key properties of (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
(4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol has a molecular weight of 308.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 72900865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).