methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C20H25BrF2N2O2 — CID 10503393

IUPACmethyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCC(C)CBr)C1c1ccc(F)c(F)c1
InChIInChI=1S/C20H25BrF2N2O2/c1-12(11-21)6-5-9-25-14(3)24-13(2)18(20(26)27-4)19(25)15-7-8-16(22)17(23)10-15/h7-8,10,12,19H,5-6,9,11H2,1-4H3
InChIKeyBIWQCUBHYGNKRE-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.00
Rot. Bonds7

About methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10503393) has the molecular formula C20H25BrF2N2O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
PubChem CID10503393
Molecular FormulaC20H25BrF2N2O2
Molecular Weight443.33 g/mol
Exact Mass442.11
IUPAC Namemethyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCC(C)CBr)C1c1ccc(F)c(F)c1
InChIInChI=1S/C20H25BrF2N2O2/c1-12(11-21)6-5-9-25-14(3)24-13(2)18(20(26)27-4)19(25)15-7-8-16(22)17(23)10-15/h7-8,10,12,19H,5-6,9,11H2,1-4H3
InChIKeyBIWQCUBHYGNKRE-UHFFFAOYSA-N
XLogP5.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10503393) is methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCC(C)CBr)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The InChIKey is BIWQCUBHYGNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF2N2O2/c1-12(11-21)6-5-9-25-14(3)24-13(2)18(20(26)27-4)19(25)15-7-8-16(22)17(23)10-15/h7-8,10,12,19H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 443.33 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-5-bromo-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10503393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).