4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one

C18H26N6O — CID 168747831

IUPAC4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
SMILESCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C1C[C@@H](N)C[C@@H](N)C1
InChIInChI=1S/C18H26N6O/c1-23(16-9-13(19)8-14(20)10-16)11-12-2-4-15(5-3-12)24-7-6-17(21)22-18(24)25/h2-7,13-14,16H,8-11,19-20H2,1H3,(H2,21,22,25)/t13-,14+,16?
InChIKeyDOLCZMJUQHVQFE-MZBDJJRSSA-N
MW342.45 g/mol
LogP0.45
Rot. Bonds4

About 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one (PubChem CID 168747831) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
PubChem CID168747831
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
SMILESCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C1C[C@@H](N)C[C@@H](N)C1
InChIInChI=1S/C18H26N6O/c1-23(16-9-13(19)8-14(20)10-16)11-12-2-4-15(5-3-12)24-7-6-17(21)22-18(24)25/h2-7,13-14,16H,8-11,19-20H2,1H3,(H2,21,22,25)/t13-,14+,16?
InChIKeyDOLCZMJUQHVQFE-MZBDJJRSSA-N
XLogP0.45
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[4-[[[(1S,3S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
CID 168747626
4-amino-1-[4-[[[(1S)-3-aminocyclopentyl]-ethylamino]methyl]phenyl]pyrimidin-2-one
CID 154651541
4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
CID 168747797
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-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
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-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one
CID 155006414
4-amino-1-[4-[(3-amino-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]pyrimidin-2-one
CID 154650380
N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747641
4-amino-1-[4-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 155006255
N-[1-[4-[[[(1S)-3-aminocyclopentyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008559

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one (CID 168747831) is 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one is CN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C1C[C@@H](N)C[C@@H](N)C1.
What is the InChIKey of 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is DOLCZMJUQHVQFE-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H26N6O/c1-23(16-9-13(19)8-14(20)10-16)11-12-2-4-15(5-3-12)24-7-6-17(21)22-18(24)25/h2-7,13-14,16H,8-11,19-20H2,1H3,(H2,21,22,25)/t13-,14+,16?.
What are the key properties of 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 342.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 168747831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).