methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate

C24H24ClF3N4O3 — CID 123448967

IUPACmethyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCOCC2)NC(c2ncc(F)cc2F)=NC1(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H24ClF3N4O3/c1-24(14-4-5-17(27)16(25)10-14)20(23(33)34-2)19(13-32-6-3-8-35-9-7-32)30-22(31-24)21-18(28)11-15(26)12-29-21/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,30,31)
InChIKeyILHRSKZKOYALQA-UHFFFAOYSA-N
MW508.93 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate

methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 123448967) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate
PubChem CID123448967
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Namemethyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCOCC2)NC(c2ncc(F)cc2F)=NC1(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H24ClF3N4O3/c1-24(14-4-5-17(27)16(25)10-14)20(23(33)34-2)19(13-32-6-3-8-35-9-7-32)30-22(31-24)21-18(28)11-15(26)12-29-21/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,30,31)
InChIKeyILHRSKZKOYALQA-UHFFFAOYSA-N
XLogP3.57
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate (CID 123448967) is methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCOCC2)NC(c2ncc(F)cc2F)=NC1(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is ILHRSKZKOYALQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-24(14-4-5-17(27)16(25)10-14)20(23(33)34-2)19(13-32-6-3-8-35-9-7-32)30-22(31-24)21-18(28)11-15(26)12-29-21/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,30,31).
What are the key properties of methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate?
methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 508.93 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123448967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).