4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one

C18H22FN5O — CID 155006251

IUPAC4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one
SMILESNCC12CC1CN(CCc1ccc(-n3ccc(N)nc3=O)cc1F)C2
InChIInChI=1S/C18H22FN5O/c19-15-7-14(24-6-4-16(21)22-17(24)25)2-1-12(15)3-5-23-9-13-8-18(13,10-20)11-23/h1-2,4,6-7,13H,3,5,8-11,20H2,(H2,21,22,25)
InChIKeyVUFIYFQNFQWBTR-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.78
Rot. Bonds5

About 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one

4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one (PubChem CID 155006251) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one
PubChem CID155006251
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one
SMILESNCC12CC1CN(CCc1ccc(-n3ccc(N)nc3=O)cc1F)C2
InChIInChI=1S/C18H22FN5O/c19-15-7-14(24-6-4-16(21)22-17(24)25)2-1-12(15)3-5-23-9-13-8-18(13,10-20)11-23/h1-2,4,6-7,13H,3,5,8-11,20H2,(H2,21,22,25)
InChIKeyVUFIYFQNFQWBTR-UHFFFAOYSA-N
XLogP0.78
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-methoxyphenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650982
4-amino-1-[3-[2-(6-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]pyrimidin-2-one
CID 167383666
4-amino-1-[4-[2-[(4-aminocyclohexyl)amino]propyl]-3-fluorophenyl]pyrimidin-2-one
CID 155006347
tert-butyl N-[4-[2-[4-(4-amino-2-oxopyrimidin-1-yl)-2-fluorophenyl]ethyl]cyclohexyl]carbamate
CID 174065708
4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one
CID 154651577
4-amino-1-[3-[2-(2-amino-7-azaspiro[3.5]nonan-7-yl)ethyl]phenyl]pyrimidin-2-one
CID 154651065
4-amino-1-[4-[3-(2-amino-7-azaspiro[3.5]nonan-7-yl)propyl]phenyl]pyrimidin-2-one
CID 154651025
N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651507
4-amino-1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]pyrimidin-2-one
CID 167383261
4-amino-1-[(2S,3S)-4-amino-2-fluoro-3-hydroxy-2-(hydroxymethyl)-3H-furan-5-yl]pyrimidin-2-one
CID 90254350
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-[[(1S,5R)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]pyrimidin-2-one
CID 155006255

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one (CID 155006251) is 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one is NCC12CC1CN(CCc1ccc(-n3ccc(N)nc3=O)cc1F)C2.
What is the InChIKey of 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one?
The InChIKey is VUFIYFQNFQWBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-7-14(24-6-4-16(21)22-17(24)25)2-1-12(15)3-5-23-9-13-8-18(13,10-20)11-23/h1-2,4,6-7,13H,3,5,8-11,20H2,(H2,21,22,25).
What are the key properties of 4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one?
4-amino-1-[4-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one has a molecular weight of 343.41 g/mol, XLogP of 0.78, 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-[2-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]-3-fluorophenyl]pyrimidin-2-one is sourced from PubChem (CID 155006251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).