2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol

C33H38N4O7 — CID 122470162

IUPAC2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol
SMILESCCCOc1nc(OCCO)cc(C2[C@@H](c3ccccc3)C(c3cc(OCCO)nc(OCCO)n3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C33H38N4O7/c1-2-16-43-32-34-24(20-26(36-32)41-17-13-38)30-28(22-9-5-3-6-10-22)31(29(30)23-11-7-4-8-12-23)25-21-27(42-18-14-39)37-33(35-25)44-19-15-40/h3-12,20-21,28-31,38-40H,2,13-19H2,1H3/t28-,29-,30?,31?/m1/s1
InChIKeyGGVGQHPHMZHYFN-GCFFAKTISA-N
MW602.69 g/mol
LogP3.62
Rot. Bonds16

About 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol

2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol (PubChem CID 122470162) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol
PubChem CID122470162
Molecular FormulaC33H38N4O7
Molecular Weight602.69 g/mol
Exact Mass602.27
IUPAC Name2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol
SMILESCCCOc1nc(OCCO)cc(C2[C@@H](c3ccccc3)C(c3cc(OCCO)nc(OCCO)n3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C33H38N4O7/c1-2-16-43-32-34-24(20-26(36-32)41-17-13-38)30-28(22-9-5-3-6-10-22)31(29(30)23-11-7-4-8-12-23)25-21-27(42-18-14-39)37-33(35-25)44-19-15-40/h3-12,20-21,28-31,38-40H,2,13-19H2,1H3/t28-,29-,30?,31?/m1/s1
InChIKeyGGVGQHPHMZHYFN-GCFFAKTISA-N
XLogP3.62
TPSA149.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol (CID 122470162) is 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol is CCCOc1nc(OCCO)cc(C2[C@@H](c3ccccc3)C(c3cc(OCCO)nc(OCCO)n3)[C@@H]2c2ccccc2)n1.
What is the InChIKey of 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol?
The InChIKey is GGVGQHPHMZHYFN-GCFFAKTISA-N. The full InChI is InChI=1S/C33H38N4O7/c1-2-16-43-32-34-24(20-26(36-32)41-17-13-38)30-28(22-9-5-3-6-10-22)31(29(30)23-11-7-4-8-12-23)25-21-27(42-18-14-39)37-33(35-25)44-19-15-40/h3-12,20-21,28-31,38-40H,2,13-19H2,1H3/t28-,29-,30?,31?/m1/s1.
What are the key properties of 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol?
2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol has a molecular weight of 602.69 g/mol, XLogP of 3.62, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,4R)-3-[2,6-bis(2-hydroxyethoxy)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-propoxypyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 122470162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).