1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

C20H24N4O2 — CID 125166181

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4ccccc4C3)n2)C1
InChIInChI=1S/C20H24N4O2/c25-17-11-24(12-17)20-21-18(16-6-8-26-13-16)9-19(22-20)23-7-5-14-3-1-2-4-15(14)10-23/h1-4,9,16-17,25H,5-8,10-13H2/t16-/m0/s1
InChIKeyMHILLHIPRJGHFT-INIZCTEOSA-N
MW352.44 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 125166181) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID125166181
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4ccccc4C3)n2)C1
InChIInChI=1S/C20H24N4O2/c25-17-11-24(12-17)20-21-18(16-6-8-26-13-16)9-19(22-20)23-7-5-14-3-1-2-4-15(14)10-23/h1-4,9,16-17,25H,5-8,10-13H2/t16-/m0/s1
InChIKeyMHILLHIPRJGHFT-INIZCTEOSA-N
XLogP1.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 125166181) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc([C@H]3CCOC3)cc(N3CCc4ccccc4C3)n2)C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is MHILLHIPRJGHFT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-17-11-24(12-17)20-21-18(16-6-8-26-13-16)9-19(22-20)23-7-5-14-3-1-2-4-15(14)10-23/h1-4,9,16-17,25H,5-8,10-13H2/t16-/m0/s1.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 352.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 125166181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).