4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one

C14H18FN5O — CID 66581315

IUPAC4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C14H18FN5O/c15-12-9-20(14(21)19-13(12)17)11-4-2-10(3-5-11)8-18-7-1-6-16/h2-5,9,18H,1,6-8,16H2,(H2,17,19,21)
InChIKeyIGUAAIVGYUCVQQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.39
Rot. Bonds6

About 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one

4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one (PubChem CID 66581315) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one
PubChem CID66581315
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C14H18FN5O/c15-12-9-20(14(21)19-13(12)17)11-4-2-10(3-5-11)8-18-7-1-6-16/h2-5,9,18H,1,6-8,16H2,(H2,17,19,21)
InChIKeyIGUAAIVGYUCVQQ-UHFFFAOYSA-N
XLogP0.39
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one (CID 66581315) is 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one is NCCCNCc1ccc(-n2cc(F)c(N)nc2=O)cc1.
What is the InChIKey of 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one?
The InChIKey is IGUAAIVGYUCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c15-12-9-20(14(21)19-13(12)17)11-4-2-10(3-5-11)8-18-7-1-6-16/h2-5,9,18H,1,6-8,16H2,(H2,17,19,21).
What are the key properties of 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one?
4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one has a molecular weight of 291.33 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 66581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).