4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one

C21H29N5O — CID 155006414

IUPAC4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C12CCC(N)(CC1)CC2
InChIInChI=1S/C21H29N5O/c1-2-25(21-11-8-20(23,9-12-21)10-13-21)15-16-3-5-17(6-4-16)26-14-7-18(22)24-19(26)27/h3-7,14H,2,8-13,15,23H2,1H3,(H2,22,24,27)
InChIKeyYBGCYHZDWMOUNP-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.44
Rot. Bonds5

About 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one

4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one (PubChem CID 155006414) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one
PubChem CID155006414
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one
SMILESCCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C12CCC(N)(CC1)CC2
InChIInChI=1S/C21H29N5O/c1-2-25(21-11-8-20(23,9-12-21)10-13-21)15-16-3-5-17(6-4-16)26-14-7-18(22)24-19(26)27/h3-7,14H,2,8-13,15,23H2,1H3,(H2,22,24,27)
InChIKeyYBGCYHZDWMOUNP-UHFFFAOYSA-N
XLogP2.44
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006351
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-[[[(3S,5R)-3,5-diaminocyclohexyl]-methylamino]methyl]phenyl]pyrimidin-2-one
CID 168747831
N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650942
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-(2,6-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-[[(1R,5S)-6-(methylaminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 167383259
4-amino-1-[4-(2-aminopropyl)phenyl]pyrimidin-2-one;cyclopentanamine
CID 154652181
4-amino-1-[4-[2-[[3-(aminomethyl)-1-bicyclo[1.1.1]pentanyl]amino]propyl]phenyl]pyrimidin-2-one
CID 167383386

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one (CID 155006414) is 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one is CCN(Cc1ccc(-n2ccc(N)nc2=O)cc1)C12CCC(N)(CC1)CC2.
What is the InChIKey of 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one?
The InChIKey is YBGCYHZDWMOUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-25(21-11-8-20(23,9-12-21)10-13-21)15-16-3-5-17(6-4-16)26-14-7-18(22)24-19(26)27/h3-7,14H,2,8-13,15,23H2,1H3,(H2,22,24,27).
What are the key properties of 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one?
4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one has a molecular weight of 367.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)-ethylamino]methyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 155006414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).