methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate

C20H25BrF2N2O3 — CID 10742569

IUPACmethyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCOCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCBr
InChIInChI=1S/C20H25BrF2N2O3/c1-13-18(20(26)28-3)19(14-7-8-15(22)16(23)11-14)25(10-6-4-5-9-21)17(24-13)12-27-2/h7-8,11,19H,4-6,9-10,12H2,1-3H3
InChIKeyUUFQUFGPHGVGPF-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.38
Rot. Bonds9

About methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate

methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate (PubChem CID 10742569) has the molecular formula C20H25BrF2N2O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate
PubChem CID10742569
Molecular FormulaC20H25BrF2N2O3
Molecular Weight459.33 g/mol
Exact Mass458.10
IUPAC Namemethyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCOCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCBr
InChIInChI=1S/C20H25BrF2N2O3/c1-13-18(20(26)28-3)19(14-7-8-15(22)16(23)11-14)25(10-6-4-5-9-21)17(24-13)12-27-2/h7-8,11,19H,4-6,9-10,12H2,1-3H3
InChIKeyUUFQUFGPHGVGPF-UHFFFAOYSA-N
XLogP4.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate (CID 10742569) is methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate is COCC1=NC(C)=C(C(=O)OC)C(c2ccc(F)c(F)c2)N1CCCCCBr.
What is the InChIKey of methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate?
The InChIKey is UUFQUFGPHGVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF2N2O3/c1-13-18(20(26)28-3)19(14-7-8-15(22)16(23)11-14)25(10-6-4-5-9-21)17(24-13)12-27-2/h7-8,11,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate?
methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate has a molecular weight of 459.33 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromopentyl)-4-(3,4-difluorophenyl)-2-(methoxymethyl)-6-methyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10742569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).