[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea

C15H19FN6O2 — CID 52920023

IUPAC[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea
SMILESNCCCNCc1ccc(-n2cc(F)c(NC(N)=O)nc2=O)cc1
InChIInChI=1S/C15H19FN6O2/c16-12-9-22(15(24)21-13(12)20-14(18)23)11-4-2-10(3-5-11)8-19-7-1-6-17/h2-5,9,19H,1,6-8,17H2,(H3,18,20,21,23,24)
InChIKeyCKMGBHGXHCBFAS-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.30
Rot. Bonds7

About [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea

[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea (PubChem CID 52920023) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea.

Molecular Properties

Compound Name[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea
PubChem CID52920023
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Name[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea
SMILESNCCCNCc1ccc(-n2cc(F)c(NC(N)=O)nc2=O)cc1
InChIInChI=1S/C15H19FN6O2/c16-12-9-22(15(24)21-13(12)20-14(18)23)11-4-2-10(3-5-11)8-19-7-1-6-17/h2-5,9,19H,1,6-8,17H2,(H3,18,20,21,23,24)
InChIKeyCKMGBHGXHCBFAS-UHFFFAOYSA-N
XLogP0.30
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.30
H-Bond Donors ≤ 54
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 [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea?
The IUPAC name of [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea (CID 52920023) is [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea.
What is the SMILES notation for [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea?
The canonical SMILES for [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea is NCCCNCc1ccc(-n2cc(F)c(NC(N)=O)nc2=O)cc1.
What is the InChIKey of [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea?
The InChIKey is CKMGBHGXHCBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c16-12-9-22(15(24)21-13(12)20-14(18)23)11-4-2-10(3-5-11)8-19-7-1-6-17/h2-5,9,19H,1,6-8,17H2,(H3,18,20,21,23,24).
What are the key properties of [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea?
[1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea has a molecular weight of 334.36 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea is sourced from PubChem (CID 52920023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).