4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one

C17H21N5O — CID 154650525

IUPAC4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one
SMILESCC(c1ccc(-n2ccc(N)nc2=O)cc1)N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C17H21N5O/c1-10(21-8-13-14(9-21)16(13)19)11-2-4-12(5-3-11)22-7-6-15(18)20-17(22)23/h2-7,10,13-14,16H,8-9,19H2,1H3,(H2,18,20,23)/t10?,13-,14+,16?
InChIKeyJOGVKSCQUIEMQM-MWWSITIWSA-N
MW311.39 g/mol
LogP0.76
Rot. Bonds3

About 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one (PubChem CID 154650525) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one
PubChem CID154650525
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one
SMILESCC(c1ccc(-n2ccc(N)nc2=O)cc1)N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C17H21N5O/c1-10(21-8-13-14(9-21)16(13)19)11-2-4-12(5-3-11)22-7-6-15(18)20-17(22)23/h2-7,10,13-14,16H,8-9,19H2,1H3,(H2,18,20,23)/t10?,13-,14+,16?
InChIKeyJOGVKSCQUIEMQM-MWWSITIWSA-N
XLogP0.76
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 155006255
4-amino-1-[4-[1-[(4S)-4-aminoazepan-1-yl]propan-2-yl]phenyl]pyrimidin-2-one
CID 154651795
4-amino-1-[4-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one
CID 154651016
4-amino-1-[4-[1-(azetidin-3-ylamino)propan-2-yloxy]phenyl]pyrimidin-2-one
CID 154652348
4-amino-1-[4-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]phenyl]pyrimidin-2-one
CID 167383606
4-amino-1-[4-[[(1R,5S)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 167383259
4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
CID 168747831
4-amino-1-[4-[2-[[(3R)-3-aminocyclopentyl]-ethylamino]propyl]phenyl]pyrimidin-2-one
CID 168747843
4-amino-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-methylamino]propyl]phenyl]pyrimidin-2-one
CID 154650425
4-amino-1-[4-[[[(5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methyl]phenyl]pyrimidin-2-one
CID 154650543
4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
CID 168747797

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one (CID 154650525) is 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one is CC(c1ccc(-n2ccc(N)nc2=O)cc1)N1C[C@@H]2C(N)[C@@H]2C1.
What is the InChIKey of 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one?
The InChIKey is JOGVKSCQUIEMQM-MWWSITIWSA-N. The full InChI is InChI=1S/C17H21N5O/c1-10(21-8-13-14(9-21)16(13)19)11-2-4-12(5-3-11)22-7-6-15(18)20-17(22)23/h2-7,10,13-14,16H,8-9,19H2,1H3,(H2,18,20,23)/t10?,13-,14+,16?.
What are the key properties of 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one has a molecular weight of 311.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 154650525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).