6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione

C26H27FN2O4 — CID 90682910

IUPAC6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(C#CCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27FN2O4/c1-4-22-24(23(27)21-13-17(2)12-18(3)14-21)29(26(32)28-25(22)31)16-33-15-20-9-7-19(8-10-20)6-5-11-30/h7-10,12-14,23,30H,4,11,15-16H2,1-3H3,(H,28,31,32)
InChIKeyGWIPJMRFEUZGDD-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.29
Rot. Bonds7

About 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione (PubChem CID 90682910) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione
PubChem CID90682910
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione
SMILESCCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(C#CCO)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H27FN2O4/c1-4-22-24(23(27)21-13-17(2)12-18(3)14-21)29(26(32)28-25(22)31)16-33-15-20-9-7-19(8-10-20)6-5-11-30/h7-10,12-14,23,30H,4,11,15-16H2,1-3H3,(H,28,31,32)
InChIKeyGWIPJMRFEUZGDD-UHFFFAOYSA-N
XLogP3.29
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione (CID 90682910) is 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione is CCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(C#CCO)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione?
The InChIKey is GWIPJMRFEUZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-4-22-24(23(27)21-13-17(2)12-18(3)14-21)29(26(32)28-25(22)31)16-33-15-20-9-7-19(8-10-20)6-5-11-30/h7-10,12-14,23,30H,4,11,15-16H2,1-3H3,(H,28,31,32).
What are the key properties of 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione has a molecular weight of 450.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)-fluoromethyl]-5-ethyl-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methoxymethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90682910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).