3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile

C18H22FN5O2 — CID 24595641

IUPAC3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCCCn1c(N)c(N(CC)Cc2cc(C#N)ccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN5O2/c1-3-5-8-24-16(21)15(17(25)22-18(24)26)23(4-2)11-13-9-12(10-20)6-7-14(13)19/h6-7,9H,3-5,8,11,21H2,1-2H3,(H,22,25,26)
InChIKeyAUNIVFJZIYYVCD-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.96
Rot. Bonds7

About 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile

3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 24595641) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID24595641
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCCCn1c(N)c(N(CC)Cc2cc(C#N)ccc2F)c(=O)[nH]c1=O
InChIInChI=1S/C18H22FN5O2/c1-3-5-8-24-16(21)15(17(25)22-18(24)26)23(4-2)11-13-9-12(10-20)6-7-14(13)19/h6-7,9H,3-5,8,11,21H2,1-2H3,(H,22,25,26)
InChIKeyAUNIVFJZIYYVCD-UHFFFAOYSA-N
XLogP1.96
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-hydroxypropoxy]benzonitrile
CID 55498249
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
6-amino-1-butyl-5-[ethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]amino]pyrimidine-2,4-dione
CID 55499123
6-amino-5-[2,1,3-benzothiadiazol-4-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
CID 75383466
6-amino-5-[1,3-benzoxazol-2-ylmethyl(ethyl)amino]-1-butylpyrimidine-2,4-dione
CID 18136975
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3,5-difluorophenyl)acetamide
CID 18136988
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
CID 29467659
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 24595643

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile (CID 24595641) is 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile is CCCCn1c(N)c(N(CC)Cc2cc(C#N)ccc2F)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is AUNIVFJZIYYVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-3-5-8-24-16(21)15(17(25)22-18(24)26)23(4-2)11-13-9-12(10-20)6-7-14(13)19/h6-7,9H,3-5,8,11,21H2,1-2H3,(H,22,25,26).
What are the key properties of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile?
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 359.41 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 24595641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).