(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol

C31H35N3O7 — CID 118711760

IUPAC(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol
SMILESCOc1ccc(OC[C@@H](O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C31H35N3O7/c1-34(2)31-32-18-21(19-33-31)29(40-26-14-8-23(37-4)9-15-26)30(41-27-16-10-24(38-5)11-17-27)28(35)20-39-25-12-6-22(36-3)7-13-25/h6-19,28-30,35H,20H2,1-5H3/t28-,29-,30-/m1/s1
InChIKeyFAYSBTFDPBHFQQ-IDZRBWSNSA-N
MW561.64 g/mol
LogP4.58
Rot. Bonds14

About (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol

(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol (PubChem CID 118711760) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol
PubChem CID118711760
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol
SMILESCOc1ccc(OC[C@@H](O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C31H35N3O7/c1-34(2)31-32-18-21(19-33-31)29(40-26-14-8-23(37-4)9-15-26)30(41-27-16-10-24(38-5)11-17-27)28(35)20-39-25-12-6-22(36-3)7-13-25/h6-19,28-30,35H,20H2,1-5H3/t28-,29-,30-/m1/s1
InChIKeyFAYSBTFDPBHFQQ-IDZRBWSNSA-N
XLogP4.58
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol?
The IUPAC name of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol (CID 118711760) is (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol.
What is the SMILES notation for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol?
The canonical SMILES for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol is COc1ccc(OC[C@@H](O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.
What is the InChIKey of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol?
The InChIKey is FAYSBTFDPBHFQQ-IDZRBWSNSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-34(2)31-32-18-21(19-33-31)29(40-26-14-8-23(37-4)9-15-26)30(41-27-16-10-24(38-5)11-17-27)28(35)20-39-25-12-6-22(36-3)7-13-25/h6-19,28-30,35H,20H2,1-5H3/t28-,29-,30-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol?
(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol has a molecular weight of 561.64 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-ol is sourced from PubChem (CID 118711760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).