6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione

C25H30N4O5 — CID 91199768

IUPAC6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CC(O)Nc2ccc(CC3CCC(C(O)COc4ccccc4)N3)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C25H30N4O5/c30-22(15-34-20-4-2-1-3-5-20)21-11-10-18(26-21)12-16-6-8-17(9-7-16)27-23(31)13-19-14-24(32)29-25(33)28-19/h1-9,14,18,21-23,26-27,30-31H,10-13,15H2,(H2,28,29,32,33)
InChIKeyKKVPOFFQSSTODJ-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.14
Rot. Bonds10

About 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione

6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 91199768) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione
PubChem CID91199768
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(CC(O)Nc2ccc(CC3CCC(C(O)COc4ccccc4)N3)cc2)[nH]c(=O)[nH]1
InChIInChI=1S/C25H30N4O5/c30-22(15-34-20-4-2-1-3-5-20)21-11-10-18(26-21)12-16-6-8-17(9-7-16)27-23(31)13-19-14-24(32)29-25(33)28-19/h1-9,14,18,21-23,26-27,30-31H,10-13,15H2,(H2,28,29,32,33)
InChIKeyKKVPOFFQSSTODJ-UHFFFAOYSA-N
XLogP1.14
TPSA139.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione (CID 91199768) is 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione is O=c1cc(CC(O)Nc2ccc(CC3CCC(C(O)COc4ccccc4)N3)cc2)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is KKVPOFFQSSTODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-22(15-34-20-4-2-1-3-5-20)21-11-10-18(26-21)12-16-6-8-17(9-7-16)27-23(31)13-19-14-24(32)29-25(33)28-19/h1-9,14,18,21-23,26-27,30-31H,10-13,15H2,(H2,28,29,32,33).
What are the key properties of 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione?
6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 466.54 g/mol, XLogP of 1.14, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 91199768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).