2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

C20H24N4O2 — CID 156533576

IUPAC2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@H]2Cc2ccccc2)[nH]1
InChIInChI=1S/C20H24N4O2/c25-19-12-18(23-6-8-26-9-7-23)21-20(22-19)24-13-15-11-16(15)17(24)10-14-4-2-1-3-5-14/h1-5,12,15-17H,6-11,13H2,(H,21,22,25)/t15-,16-,17+/m0/s1
InChIKeyKVVLNFCQHKOZRL-YESZJQIVSA-N
MW352.44 g/mol
LogP1.67
Rot. Bonds4

About 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one

2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (PubChem CID 156533576) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
PubChem CID156533576
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@H]2Cc2ccccc2)[nH]1
InChIInChI=1S/C20H24N4O2/c25-19-12-18(23-6-8-26-9-7-23)21-20(22-19)24-13-15-11-16(15)17(24)10-14-4-2-1-3-5-14/h1-5,12,15-17H,6-11,13H2,(H,21,22,25)/t15-,16-,17+/m0/s1
InChIKeyKVVLNFCQHKOZRL-YESZJQIVSA-N
XLogP1.67
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one (CID 156533576) is 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is O=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@H]2Cc2ccccc2)[nH]1.
What is the InChIKey of 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
The InChIKey is KVVLNFCQHKOZRL-YESZJQIVSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19-12-18(23-6-8-26-9-7-23)21-20(22-19)24-13-15-11-16(15)17(24)10-14-4-2-1-3-5-14/h1-5,12,15-17H,6-11,13H2,(H,21,22,25)/t15-,16-,17+/m0/s1.
What are the key properties of 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one?
2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one has a molecular weight of 352.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R)-2-benzyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-morpholin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 156533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).