[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate

C26H30N4O5 — CID 2551566

IUPAC[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate
SMILESCCCCN(C(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O5/c1-4-6-15-29(22-23(27)30(14-5-2)26(34)28-24(22)32)25(33)20-9-7-8-19(16-20)18-10-12-21(13-11-18)35-17(3)31/h7-13,16H,4-6,14-15,27H2,1-3H3,(H,28,32,34)
InChIKeySWTSMIDFDNHWDS-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.57
Rot. Bonds9

About [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate

[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate (PubChem CID 2551566) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate
PubChem CID2551566
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate
SMILESCCCCN(C(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C26H30N4O5/c1-4-6-15-29(22-23(27)30(14-5-2)26(34)28-24(22)32)25(33)20-9-7-8-19(16-20)18-10-12-21(13-11-18)35-17(3)31/h7-13,16H,4-6,14-15,27H2,1-3H3,(H,28,32,34)
InChIKeySWTSMIDFDNHWDS-UHFFFAOYSA-N
XLogP3.57
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate (CID 2551566) is [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate is CCCCN(C(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate?
The InChIKey is SWTSMIDFDNHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-6-15-29(22-23(27)30(14-5-2)26(34)28-24(22)32)25(33)20-9-7-8-19(16-20)18-10-12-21(13-11-18)35-17(3)31/h7-13,16H,4-6,14-15,27H2,1-3H3,(H,28,32,34).
What are the key properties of [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate?
[4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate has a molecular weight of 478.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylcarbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 2551566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).