2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid

C25H26N4O4 — CID 66750532

IUPAC2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid
SMILESO=C(O)N(CCO)c1ccc(-c2nc(-c3ccccc3)cc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C25H26N4O4/c30-13-12-29(25(31)32)19-8-6-18(7-9-19)24-26-22(17-4-2-1-3-5-17)14-23(27-24)28-15-20-10-11-21(16-28)33-20/h1-9,14,20-21,30H,10-13,15-16H2,(H,31,32)
InChIKeyGTIDWRCZNRLVAW-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.65
Rot. Bonds6

About 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid

2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid (PubChem CID 66750532) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid
PubChem CID66750532
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid
SMILESO=C(O)N(CCO)c1ccc(-c2nc(-c3ccccc3)cc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C25H26N4O4/c30-13-12-29(25(31)32)19-8-6-18(7-9-19)24-26-22(17-4-2-1-3-5-17)14-23(27-24)28-15-20-10-11-21(16-28)33-20/h1-9,14,20-21,30H,10-13,15-16H2,(H,31,32)
InChIKeyGTIDWRCZNRLVAW-UHFFFAOYSA-N
XLogP3.65
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid?
The IUPAC name of 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid (CID 66750532) is 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid is O=C(O)N(CCO)c1ccc(-c2nc(-c3ccccc3)cc(N3CC4CCC(C3)O4)n2)cc1.
What is the InChIKey of 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid?
The InChIKey is GTIDWRCZNRLVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-13-12-29(25(31)32)19-8-6-18(7-9-19)24-26-22(17-4-2-1-3-5-17)14-23(27-24)28-15-20-10-11-21(16-28)33-20/h1-9,14,20-21,30H,10-13,15-16H2,(H,31,32).
What are the key properties of 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid?
2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid has a molecular weight of 446.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-phenylpyrimidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 66750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).