acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one

C25H38N4O5 — CID 52997934

IUPACacetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one
SMILESCC(=O)O.CCCCOc1ccc(Cc2c(O)nc(NCCCN3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C23H34N4O3.C2H4O2/c1-2-3-16-30-19-10-8-18(9-11-19)17-20-21(28)25-23(26-22(20)29)24-12-7-15-27-13-5-4-6-14-27;1-2(3)4/h8-11H,2-7,12-17H2,1H3,(H3,24,25,26,28,29);1H3,(H,3,4)
InChIKeyUMUSHIFTFIKMAD-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.62
Rot. Bonds11

About acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one

acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one (PubChem CID 52997934) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Nameacetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one
PubChem CID52997934
Molecular FormulaC25H38N4O5
Molecular Weight474.60 g/mol
Exact Mass474.28
IUPAC Nameacetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one
SMILESCC(=O)O.CCCCOc1ccc(Cc2c(O)nc(NCCCN3CCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C23H34N4O3.C2H4O2/c1-2-3-16-30-19-10-8-18(9-11-19)17-20-21(28)25-23(26-22(20)29)24-12-7-15-27-13-5-4-6-14-27;1-2(3)4/h8-11H,2-7,12-17H2,1H3,(H3,24,25,26,28,29);1H3,(H,3,4)
InChIKeyUMUSHIFTFIKMAD-UHFFFAOYSA-N
XLogP3.62
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The IUPAC name of acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one (CID 52997934) is acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one is CC(=O)O.CCCCOc1ccc(Cc2c(O)nc(NCCCN3CCCCC3)[nH]c2=O)cc1.
What is the InChIKey of acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one?
The InChIKey is UMUSHIFTFIKMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.C2H4O2/c1-2-3-16-30-19-10-8-18(9-11-19)17-20-21(28)25-23(26-22(20)29)24-12-7-15-27-13-5-4-6-14-27;1-2(3)4/h8-11H,2-7,12-17H2,1H3,(H3,24,25,26,28,29);1H3,(H,3,4).
What are the key properties of acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one?
acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one has a molecular weight of 474.60 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-(3-piperidin-1-ylpropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 52997934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).