2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol

C31H28N2O2 — CID 146499505

IUPAC2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol
SMILESOc1ccccc1-c1nc(OC2CCCC2)cc(C2=CC=C3CCc4cccc5c4C3C2C=C5)n1
InChIInChI=1S/C31H28N2O2/c34-27-11-4-3-10-25(27)31-32-26(18-28(33-31)35-22-8-1-2-9-22)23-16-14-21-13-12-19-6-5-7-20-15-17-24(23)30(21)29(19)20/h3-7,10-11,14-18,22,24,30,34H,1-2,8-9,12-13H2
InChIKeyUFXBEOZATBYXEH-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.87
Rot. Bonds4

About 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol

2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol (PubChem CID 146499505) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol
PubChem CID146499505
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol
SMILESOc1ccccc1-c1nc(OC2CCCC2)cc(C2=CC=C3CCc4cccc5c4C3C2C=C5)n1
InChIInChI=1S/C31H28N2O2/c34-27-11-4-3-10-25(27)31-32-26(18-28(33-31)35-22-8-1-2-9-22)23-16-14-21-13-12-19-6-5-7-20-15-17-24(23)30(21)29(19)20/h3-7,10-11,14-18,22,24,30,34H,1-2,8-9,12-13H2
InChIKeyUFXBEOZATBYXEH-UHFFFAOYSA-N
XLogP6.87
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol (CID 146499505) is 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol is Oc1ccccc1-c1nc(OC2CCCC2)cc(C2=CC=C3CCc4cccc5c4C3C2C=C5)n1.
What is the InChIKey of 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol?
The InChIKey is UFXBEOZATBYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c34-27-11-4-3-10-25(27)31-32-26(18-28(33-31)35-22-8-1-2-9-22)23-16-14-21-13-12-19-6-5-7-20-15-17-24(23)30(21)29(19)20/h3-7,10-11,14-18,22,24,30,34H,1-2,8-9,12-13H2.
What are the key properties of 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol?
2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol has a molecular weight of 460.58 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol is sourced from PubChem (CID 146499505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).