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

C18H23N5O — CID 155006255

IUPAC4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
SMILESCC(N)C1[C@H]2CN(Cc3ccc(-n4ccc(N)nc4=O)cc3)C[C@@H]12
InChIInChI=1S/C18H23N5O/c1-11(19)17-14-9-22(10-15(14)17)8-12-2-4-13(5-3-12)23-7-6-16(20)21-18(23)24/h2-7,11,14-15,17H,8-10,19H2,1H3,(H2,20,21,24)/t11?,14-,15+,17?
InChIKeyHPXWCJHCEVCGQF-LDZQDDRLSA-N
MW325.42 g/mol
LogP0.84
Rot. Bonds4

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

4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one (PubChem CID 155006255) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
PubChem CID155006255
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
SMILESCC(N)C1[C@H]2CN(Cc3ccc(-n4ccc(N)nc4=O)cc3)C[C@@H]12
InChIInChI=1S/C18H23N5O/c1-11(19)17-14-9-22(10-15(14)17)8-12-2-4-13(5-3-12)23-7-6-16(20)21-18(23)24/h2-7,11,14-15,17H,8-10,19H2,1H3,(H2,20,21,24)/t11?,14-,15+,17?
InChIKeyHPXWCJHCEVCGQF-LDZQDDRLSA-N
XLogP0.84
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]phenyl]pyrimidin-2-one
CID 167383606
N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650713
4-amino-1-[4-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
4-amino-1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]pyrimidin-2-one
CID 167383261
4-amino-1-[4-[(3-amino-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]pyrimidin-2-one
CID 154650380
4-amino-1-[4-[1-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]pyrimidin-2-one
CID 154650525
4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
CID 168747831
tert-butyl N-[1-[[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]methyl]piperidin-4-yl]carbamate
CID 154652494
4-amino-1-[4-[2-[(1S,5R)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]phenyl]pyrimidin-2-one
CID 154651016
2-amino-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-N-(azetidin-3-yl)propanamide
CID 154652495
4-amino-1-[4-[2-[[(3R)-3-aminocyclopentyl]-ethylamino]propyl]phenyl]pyrimidin-2-one
CID 168747843

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one (CID 155006255) is 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one is CC(N)C1[C@H]2CN(Cc3ccc(-n4ccc(N)nc4=O)cc3)C[C@@H]12.
What is the InChIKey of 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one?
The InChIKey is HPXWCJHCEVCGQF-LDZQDDRLSA-N. The full InChI is InChI=1S/C18H23N5O/c1-11(19)17-14-9-22(10-15(14)17)8-12-2-4-13(5-3-12)23-7-6-16(20)21-18(23)24/h2-7,11,14-15,17H,8-10,19H2,1H3,(H2,20,21,24)/t11?,14-,15+,17?.
What are the key properties of 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one has a molecular weight of 325.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 155006255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).